(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxo-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propanoyl]amino]-5-keto-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenyl-propionic acid Formula: C54H82N16O12S MolecularWeight: 1179.39388

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCN=C(N)N)N)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=CC=C4)C(=O)O

Isomeric SMILES

C1C[C@H](N(C1)C(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C54H82N16O12S/c55-22-8-6-17-36(46(74)63-37(18-7-9-23-56)47(75)67-40(53(81)82)26-31-12-2-1-3-13-31)64-48(76)38(20-21-44(58)72)65-50(78)42(30-83)69-49(77)41(29-71)68-51(79)43-19-11-25-70(43)52(80)39(27-32-28-62-35-16-5-4-14-33(32)35)66-45(73)34(57)15-10-24-61-54(59)60/h1-5,12-14,16,28,34,36-43,62,71,83H,6-11,15,17-27,29-30,55-57H2,(H2,58,72)(H,63,74)(H,64,76)(H,65,78)(H,66,73)(H,67,75)(H,68,79)(H,69,77)(H,81,82)(H4,59,60,61)/t34-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1