2-[[(2S)-2-[2-[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-yl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoyl-(2-azanylethyl)amino]ethanoylamino]-3-methyl-pentanoyl]-cyclohexyl-amino]ethanoic acid

Systemtic Name: 2-[[(2S)-2-[2-[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-yl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoyl-(2-azanylethyl)amino]ethanoylamino]-3-methyl-pentanoyl]-cyclohexyl-amino]ethanoic acid Openeye Name: 2-[[(2S)-2-[[2-[2-aminoethyl-[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1-naphthyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]acetyl]amino]-3-methyl-pentanoyl]-cyclohexyl-amino]acetic acid CAS Name: 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxopropyl]amino]-3-(1-naphthalenyl)-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]-(2-aminoethyl)amino]-1-oxoethyl]amino]-3-methyl-1-oxopentyl]-cyclohexylamino]acetic acid IUPAC Name: 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]-cyclohexylamino]acetic acid Traditional Name: 2-[[(2S)-2-[[2-[2-aminoethyl-[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1-naphthyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]acetyl]amino]-3-methyl-pentanoyl]-cyclohexyl-amino]acetic acid Formula: C56H86N16O13 MolecularWeight: 1191.38144

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N(CC(=O)O)C1CCCCC1)NC(=O)CN(CCN)C(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC4=CC=CC=C43)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

CCC(C)[C@@H](C(=O)N(CC(=O)O)C1CCCCC1)NC(=O)CN(CCN)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C56H86N16O13/c1-6-31(2)46(55(85)72(29-45(77)78)38-17-8-7-9-18-38)68-43(75)28-71(23-21-57)44(76)27-63-53(83)47(33(4)73)70-54(84)48(34(5)74)69-52(82)42(25-37-26-61-30-64-37)67-51(81)41(24-36-16-12-15-35-14-10-11-19-39(35)36)66-49(79)32(3)65-50(80)40(58)20-13-22-62-56(59)60/h10-12,14-16,19,26,30-34,38,40-42,46-48,73-74H,6-9,13,17-18,20-25,27-29,57-58H2,1-5H3,(H,61,64)(H,63,83)(H,65,80)(H,66,79)(H,67,81)(H,68,75)(H,69,82)(H,70,84)(H,77,78)(H4,59,60,62)/t31?,32-,33+,34+,40-,41-,42-,46-,47-,48-/m0/s1