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5.6529 8.4365 8.9688 -3.0454 -3.0934 -3.6257 -8.558 -5.7104 -0.2722 3.4296 -3.5813 -7.3247 -10.113 -9.3785 -8.8997 -10.4705 -11.2524 -10.8557 -2.4285 -4.1999 -1.275 -0.7426 4.3045 3.7722 -10.8203 -9.8698 10.4681 2.0391 -5.1652 -5.6975 -5.9166 -3.4556 -0.2451 -5.4683 -4.571 -3.8365 -3.3577 -3.0122 -2.9648 -3.8404 -7.5309 -12.3181 -11.5381 0.9149 0.3826 2.9896 -6.8624 1.0438 0.7961 -5.5472 -6.3291 -5.9324 -6.7311 -6.9788 -5.0699 -3.8483 -7.0883 -12.6845 -13.4645 11.0806 11.7978 -4.6583 -6.2783 -4.1283 -12.5663 -12.8999 11.2912 11.6248 -4.312 -6.0037 9.5964 1.5798 1.9134 2.3709 1.3202 -14.4788 -15.2607 -14.864 8 8 8 8 8 8 3 3 3 3 3 3 3 3 8 8 3 3 8 8 3 3 8 8 8 8 8 34 34 37 37 40 40 44 45 47 48 60 67 69 70 73 73 74 79 83 83 85 86 89 101 103 104 108 89 90 103 113 111 113 53 50 54 49 59 68 72 80 83 90 87 99 89 101 95 98 104 108 111 109 109 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00400000000000000000000000000162C5800030000000000000005801FC00001E04100000000D28C5DE04BFD0F6C99008A8033577740082802DB112B009D9A1B874988868FAE0D9B1942008689602C8C8271D8BC08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[[1-[[2-[[3-amino-1-[[4-amino-1-[[2-[[2-[[1-[[2-[[2-[[1-[(1-carbamoyl-3-methylsulfanyl-propyl)carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-oxo-propyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[[1-[[2-[[4-amino-1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[[1-amino-4-(methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[oxo-(5-oxo-2-pyrrolidinyl)methyl]amino]pentanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[1-[[1-[[2-[[4-amino-1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1<I>H</I>-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[[1-[[2-[[4-amino-1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[[1-[[2-[[4-azanyl-1-[[5-azanyl-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]-2-[(5-oxidanylidenepyrrolidin-2-yl)carbonylamino]pentanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[[1-[[2-[[3-amino-1-[[4-amino-1-[[2-[[2-[[1-[[2-[[2-[[1-[[1-carbamoyl-3-(methylthio)propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methyl-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-4-keto-butyl]carbamoyl]-3-keto-propyl]amino]-2-keto-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]-2-(pyroglutamoylamino)glutaramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QXZBMSIDSOZZHK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1618.81506393 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C71H110N24O18S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1619.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC3=CNC=N3)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCC(=O)N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC3=CNC=N3)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCC(=O)N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 711 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1618.81506393 114 12 0 12 0 0 0 0 1 -1