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-cyclohexyl-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]-(2-methylpropyl)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-cyclohexyl-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]-(2-methylpropyl)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-cyclohexyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]acetyl]amino]-3-methyl-pentanoyl]-isobutyl-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-cyclohexyl-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]-(2-methylpropyl)amino]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-cyclohexylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]-(2-methylpropyl)amino]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-cyclohexyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]acetyl]amino]-3-methyl-pentanoyl]-isobutyl-amino]acetic acid Formula: C50H88N16O13 MolecularWeight: 1121.33312

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N(CC(C)C)CC(=O)O)NC(=O)CN(CCN)C(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2CCCCC2)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

CCC(C)[C@@H](C(=O)N(CC(C)C)CC(=O)O)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](CC1=CN=CN1)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C50H88N16O13/c1-8-28(4)40(49(79)66(23-27(2)3)25-39(71)72)62-37(69)24-65(18-16-51)38(70)22-57-47(77)41(30(6)67)64-48(78)42(31(7)68)63-46(76)36(20-33-21-55-26-58-33)61-45(75)35(19-32-13-10-9-11-14-32)60-43(73)29(5)59-44(74)34(52)15-12-17-56-50(53)54/h21,26-32,34-36,40-42,67-68H,8-20,22-25,51-52H2,1-7H3,(H,55,58)(H,57,77)(H,59,74)(H,60,73)(H,61,75)(H,62,69)(H,63,76)(H,64,78)(H,71,72)(H4,53,54,56)/t28?,29-,30+,31+,34-,35-,36-,40-,41-,42-/m0/s1