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69 77 80 27 31 82 83 83 89 90 91 92 94 94 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE0040000000000000000000000000016000000030600000000000005801F400001E04100800000C2CE5DE06BFCEF2C99208A80335F77C0082802131223008D9A1BE6C980A76F6E291B394700866F611D8D807BCDFE28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>)-4-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(1<I>S</I>)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-4-guanidino-butyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C57H88N20O17S/c1-95-22-18-33(58)45(84)69-35(9-4-19-65-55(59)60)47(86)75-41(26-78)51(90)71-36(10-5-20-66-56(61)62)46(85)72-38(16-17-44(82)83)49(88)70-37(11-6-21-67-57(63)64)48(87)76-43(28-80)53(92)77-42(27-79)52(91)73-39(24-30-25-68-34-8-3-2-7-32(30)34)50(89)74-40(54(93)94)23-29-12-14-31(81)15-13-29/h2-3,7-8,12-15,25,33,35-43,68,78-81H,4-6,9-11,16-24,26-28,58H2,1H3,(H,69,84)(H,70,88)(H,71,90)(H,72,85)(H,73,91)(H,74,89)(H,75,86)(H,76,87)(H,77,92)(H,82,83)(H,93,94)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t33-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YAOSGHMKGQIZME-MJNVZNKNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1356.63570259 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C57H88N20O17S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1357.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 678 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1356.63570259 95 10 10 0 0 0 0 0 1 -1