2-[[2-[[2-[[2-[2-[[1-[6-azanyl-2-[(2-azanyl-4-methyl-pentanoyl)amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: 2-[[2-[[2-[[2-[2-[[1-[6-azanyl-2-[(2-azanyl-4-methyl-pentanoyl)amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: 2-[[2-[[2-[[2-[[2-[[1-[6-amino-2-[(2-amino-4-methyl-pentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoic acid CAS Name: 2-[[2-[[2-[[2-[[2-[[[1-[6-amino-2-[(2-amino-4-methyl-1-oxopentyl)amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: 2-[[2-[[2-[[2-[[2-[[1-[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: 2-[[2-[[2-[[2-[[2-[[1-[6-amino-2-[(2-amino-4-methyl-pentanoyl)amino]hexanoyl]prolyl]amino]acetyl]amino]-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-valeric acid Formula: C48H71N13O10S MolecularWeight: 1022.22344

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCN=C(N)N)C(=O)O)N

Isomeric SMILES

CC(C)CC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCN=C(N)N)C(=O)O)N

InChI

InChI=1S/C48H71N13O10S/c1-27(2)21-32(50)41(64)57-34(11-5-6-18-49)46(69)61-20-8-13-39(61)45(68)55-25-40(63)56-38(26-72)44(67)59-36(22-28-14-16-30(62)17-15-28)42(65)60-37(23-29-24-54-33-10-4-3-9-31(29)33)43(66)58-35(47(70)71)12-7-19-53-48(51)52/h3-4,9-10,14-17,24,27,32,34-39,54,62,72H,5-8,11-13,18-23,25-26,49-50H2,1-2H3,(H,55,68)(H,56,63)(H,57,64)(H,58,66)(H,59,67)(H,60,65)(H,70,71)(H4,51,52,53)