(3S)-3-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-4-sulfooxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-4-sulfooxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-4-sulfooxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1,4-dioxo-4-sulfooxybutyl]amino]-1-oxo-3-phenylpropyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-4-sulfooxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-keto-4-sulfoxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-keto-butyric acid Formula: C55H74N14O18S MolecularWeight: 1251.32406

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC(CC(=O)OS(=O)(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC4=CC=C(C=C4)O)N

Isomeric SMILES

CCCC[C@@H](C(=O)N[C@@H](CC(=O)OS(=O)(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)N

InChI

InChI=1S/C55H74N14O18S/c1-3-4-15-38(64-50(79)40(24-32-27-61-37-16-9-8-13-34(32)37)63-43(72)28-62-54(83)46(29(2)70)68-48(77)36(57)22-31-17-19-33(71)20-18-31)49(78)67-42(26-45(75)87-88(84,85)86)51(80)66-39(23-30-11-6-5-7-12-30)52(81)69-53(82)41(25-44(73)74)65-47(76)35(56)14-10-21-60-55(58)59/h5-9,11-13,16-20,27,29,35-36,38-42,46,61,70-71H,3-4,10,14-15,21-26,28,56-57H2,1-2H3,(H,62,83)(H,63,72)(H,64,79)(H,65,76)(H,66,80)(H,67,78)(H,68,77)(H,73,74)(H4,58,59,60)(H,69,81,82)(H,84,85,86)/t29-,35+,36+,38+,39+,40+,41