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9.9458 9.0823 8 8 5 5 6 6 6 5 5 6 8 8 6 5 8 8 5 6 8 8 6 5 5 8 8 8 8 8 8 8 8 44 44 46 52 54 63 64 74 77 83 96 96 97 98 103 104 106 107 113 114 117 122 123 128 128 129 129 131 133 134 136 130 131 50 23 61 26 67 30 28 89 103 104 33 35 113 114 36 38 116 116 40 17 42 129 130 131 133 134 136 137 137 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000000000000000000000000000162C0000030600000000000005801F400001E00100800000DBCE19E063EC6F3C99200A8033577540082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D8079DC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-[[(3S,6S,12S,16Z,21S)-21-[[2-[(2S)-2-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-3-isobutyl-12,21-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methyl-pentanoyl]amino]butanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(3S,6S,12S,16Z,21S)-21-[[[2-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-2-oxoethyl]amino]-oxomethyl]-6-[(4-hydroxyphenyl)methyl]-12,21-dimethyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacycloheneicos-16-en-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-(methylamino)-1-oxoethyl]amino]-1-oxopropyl]amino]-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]butanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[(2<I>S</I>)-1-[[(3<I>S</I>,6<I>S</I>,12<I>S</I>,16<I>Z</I>,21<I>S</I>)-21-[[2-[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-1-[[(2<I>S</I>)-6-amino-1-[[(2<I>S</I>)-6-amino-1-[[(2<I>S</I>)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-12,21-dimethyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-3-hydroxy-2-[[(2<I>S</I>)-3-(1<I>H</I>-indol-3-yl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(3S,6S,12S,16Z,21S)-21-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-12,21-dimethyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(3S,6S,12S,16Z,21S)-21-[[2-[(2S)-2-[[(2S)-6-azanyl-1-[[(2S)-6-azanyl-1-[[(2S)-6-azanyl-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-12,21-dimethyl-3-(2-methylpropyl)-2,5,8,11-tetrakis(oxidanylidene)-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[2-(methylamino)ethanoylamino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]butanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-[[(3S,6S,12S,16Z,21S)-21-[[2-[(2S)-2-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]pyrrolidino]-2-keto-ethyl]carbamoyl]-6-(4-hydroxybenzyl)-3-isobutyl-2,5,8,11-tetraketo-12,21-dimethyl-1,4,7,10-tetrazacycloheneicos-16-en-12-yl]amino]-2-keto-1-methylol-ethyl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(sarcosylamino)propanoyl]amino]butanoyl]amino]-4-methyl-pentanoyl]amino]succinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C93H150N24O21/c1-54(2)44-66(112-89(136)77(56(5)119)114-85(132)69(105-74(122)50-100-8)47-58-49-101-61-27-14-13-26-60(58)61)82(129)111-70(48-73(98)121)84(131)113-71(53-118)87(134)116-92(6)37-19-11-9-10-12-20-38-93(7,115-86(133)67(45-55(3)4)110-83(130)68(104-75(123)51-102-90(92)137)46-57-33-35-59(120)36-34-57)91(138)103-52-76(124)117-43-25-32-72(117)88(135)109-65(31-18-24-42-97)81(128)108-64(30-17-23-41-96)80(127)107-63(29-16-22-40-95)79(126)106-62(78(99)125)28-15-21-39-94/h9-10,13-14,26-27,33-36,49,54-56,62-72,77,100-101,118-120H,11-12,15-25,28-32,37-48,50-53,94-97H2,1-8H3,(H2,98,121)(H2,99,125)(H,102,137)(H,103,138)(H,104,123)(H,105,122)(H,106,126)(H,107,127)(H,108,128)(H,109,135)(H,110,130)(H,111,129)(H,112,136)(H,113,131)(H,114,132)(H,115,133)(H,116,134)/b10-9-/t56-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,77+,92+,93+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KUXHDYOSWPUVOX-OUQXGQDDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1939.14073789 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C93H150N24O21 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1940.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1C(=O)NC(CCCC=CCCCC(C(=O)NCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CNC)(C)C(=O)NCC(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@]1(CCC/C=C\CCC[C@@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC1=O)CC2=CC=C(C=C2)O)CC(C)C)(C)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)C)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)CNC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 736 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1939.14073789 138 15 15 0 1 1 0 0 1 -1