2-[[(2S)-2-[[(2R)-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]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-pentanoyl]-(2-methylpropyl)amino]ethanoic acid

Systemtic Name: 2-[[(2S)-2-[[(2R)-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]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-pentanoyl]-(2-methylpropyl)amino]ethanoic acid Openeye Name: 2-[[(2S)-2-[[(2R)-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]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]-isobutyl-amino]acetic acid CAS Name: 2-[[(2S)-2-[[(2R)-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]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxopentyl]-(2-methylpropyl)amino]acetic acid IUPAC Name: 2-[[(2S)-2-[[(2R)-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]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-(2-methylpropyl)amino]acetic acid Traditional Name: 2-[[(2S)-2-[[(2R)-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]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]-isobutyl-amino]acetic acid Formula: C52H92N18O13 MolecularWeight: 1177.39968

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C52H92N18O13/c1-8-28(4)40(50(83)70(24-27(2)3)25-39(74)75)67-45(78)35(17-13-19-60-52(56)57)64-38(73)23-61-48(81)41(30(6)71)69-49(82)42(31(7)72)68-47(80)37(21-33-22-58-26-62-33)66-46(79)36(20-32-14-10-9-11-15-32)65-43(76)29(5)63-44(77)34(53)16-12-18-59-51(54)55/h22,26-32,34-37,40-42,71-72H,8-21,23-25,53H2,1-7H3,(H,58,62)(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)(H4,54,55,59)(H4,56,57,60)/t28?,29-,30+,31+,34-,35+,36-,37-,40-,41-,42-/m0/s1