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-cyclohexyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]pentanoyl]amino]-3-methyl-pentanoyl]-cyclohexyl-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-cyclohexyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]pentanoyl]amino]-3-methyl-pentanoyl]-cyclohexyl-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-cyclohexyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]-cyclohexyl-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-cyclohexyl-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]-cyclohexylamino]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-cyclohexylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]-cyclohexylamino]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-cyclohexyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]-cyclohexyl-amino]acetic acid Formula: C53H92N16O13 MolecularWeight: 1161.39698

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N(CC(=O)O)C1CCCCC1)NC(=O)C(CCCN)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3CCCCC3)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)[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](CC2=CN=CN2)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C53H92N16O13/c1-6-29(2)42(52(82)69(27-41(73)74)35-17-11-8-12-18-35)66-47(77)37(20-13-21-54)63-40(72)26-60-50(80)43(31(4)70)68-51(81)44(32(5)71)67-49(79)39(24-34-25-58-28-61-34)65-48(78)38(23-33-15-9-7-10-16-33)64-45(75)30(3)62-46(76)36(55)19-14-22-59-53(56)57/h25,28-33,35-39,42-44,70-71H,6-24,26-27,54-55H2,1-5H3,(H,58,61)(H,60,80)(H,62,76)(H,63,72)(H,64,75)(H,65,78)(H,66,77)(H,67,79)(H,68,81)(H,73,74)(H4,56,57,59)/t29?,30-,31+,32+,36-,37-,38-,39-,42-,43-,44-/m0/s1