2-[[(2S)-2-[[(2S)-5-azanyl-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]ethanoylamino]pentanoyl]amino]-3-methyl-pentanoyl]-propyl-amino]ethanoic acid

Systemtic Name: 2-[[(2S)-2-[[(2S)-5-azanyl-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]ethanoylamino]pentanoyl]amino]-3-methyl-pentanoyl]-propyl-amino]ethanoic acid Openeye Name: 2-[[(2S)-2-[[(2S)-5-amino-2-[[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]pentanoyl]amino]-3-methyl-pentanoyl]-propyl-amino]acetic acid CAS Name: 2-[[(2S)-2-[[(2S)-5-amino-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]amino]-1-oxopentyl]amino]-3-methyl-1-oxopentyl]-propylamino]acetic acid IUPAC Name: 2-[[(2S)-2-[[(2S)-5-amino-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]amino]pentanoyl]amino]-3-methylpentanoyl]-propylamino]acetic acid Traditional Name: 2-[[(2S)-2-[[(2S)-5-amino-2-[[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]pentanoyl]amino]-3-methyl-pentanoyl]-propyl-amino]acetic acid Formula: C54H84N16O13 MolecularWeight: 1165.34416

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(CC(=O)O)C(=O)C(C(C)CC)NC(=O)C(CCCN)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC3=CC=CC=C32)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

CCCN(CC(=O)O)C(=O)[C@H](C(C)CC)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C54H84N16O13/c1-7-22-70(27-42(74)75)53(83)43(29(3)8-2)67-48(78)38(19-12-20-55)64-41(73)26-61-51(81)44(31(5)71)69-52(82)45(32(6)72)68-50(80)40(24-35-25-59-28-62-35)66-49(79)39(23-34-16-11-15-33-14-9-10-17-36(33)34)65-46(76)30(4)63-47(77)37(56)18-13-21-60-54(57)58/h9-11,14-17,25,28-32,37-40,43-45,71-72H,7-8,12-13,18-24,26-27,55-56H2,1-6H3,(H,59,62)(H,61,81)(H,63,77)(H,64,73)(H,65,76)(H,66,79)(H,67,78)(H,68,80)(H,69,82)(H,74,75)(H4,57,58,60)/t29?,30-,31+,32+,37-,38-,39-,40-,43-,44-,45-/m0/s1