2-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[2-[[(2S)-1-[(2S)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoyl-methyl-amino]-3-methyl-butanoyl]-methyl-amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]-methyl-amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-3-methyl-pentanoic acid

Systemtic Name: 2-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[2-[[(2S)-1-[(2S)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoyl-methyl-amino]-3-methyl-butanoyl]-methyl-amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]-methyl-amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-3-methyl-pentanoic acid Openeye Name: 2-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methyl-amino]-3-methyl-butanoyl]-methyl-amino]-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]-methyl-amino]-5-hydroxy-5-oxo-pentanoyl]oxy-3-methyl-pentanoic acid CAS Name: 2-[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[[(2S)-1-[(2S)-2-amino-1-oxo-3-phenylpropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]-methylamino]-3-methyl-1-oxobutyl]-methylamino]-1,5-dioxopentyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]-methylamino]-5-hydroxy-1,5-dioxopentoxy]-3-methylpentanoic acid IUPAC Name: 2-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-5-hydroxy-5-oxopentanoyl]oxy-3-methylpentanoic acid Traditional Name: 2-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenyl-propanoyl]prolyl]amino]acetyl]-methyl-amino]-3-methyl-butanoyl]-methyl-amino]-5-keto-pentanoyl]amino]-3-methyl-pentanoyl]prolyl]amino]-3-methyl-butanoyl]-methyl-amino]-5-hydroxy-5-keto-pentanoyl]oxy-3-methyl-valeric acid Formula: C56H88N10O15 MolecularWeight: 1141.35592

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)N(C)C(CCC(=O)O)C(=O)OC(C(C)CC)C(=O)O)NC(=O)C(CCC(=O)N)N(C)C(=O)C(C(C)C)N(C)C(=O)CNC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)OC(C(C)CC)C(=O)O)NC(=O)[C@H](CCC(=O)N)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)N

InChI

InChI=1S/C56H88N10O15/c1-12-33(7)45(53(76)66-28-18-22-39(66)50(73)60-44(31(3)4)52(75)63(10)40(24-26-43(69)70)56(80)81-47(55(78)79)34(8)13-2)61-49(72)37(23-25-41(58)67)62(9)54(77)46(32(5)6)64(11)42(68)30-59-48(71)38-21-17-27-65(38)51(74)36(57)29-35-19-15-14-16-20-35/h14-16,19-20,31-34,36-40,44-47H,12-13,17-18,21-30,57H2,1-11H3,(H2,58,67)(H,59,71)(H,60,73)(H,61,72)(H,69,70)(H,78,79)/t33-,34?,36-,37-,38-,39-,40-,44-,45-,46-,47?/m0/s1