(3S)-3-[[(2R,3S)-2-[[(2S)-2-(2-acetamidoethanoylamino)-5-azanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-azanyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2R,3S)-2-[[(2S)-2-(2-acetamidoethanoylamino)-5-azanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-azanyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2R,3S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1R)-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]butyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2R,3S)-2-[[(2S)-2-[(2-acetamido-1-oxoethyl)amino]-5-amino-1,5-dioxopentyl]amino]-3-methyl-1-oxopentyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[[(2R)-1-amino-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2R,3S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2R,3S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-amino-5-keto-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1R)-2-amino-2-keto-1-methyl-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]butyl]amino]-4-keto-butyric acid Formula: C44H76N14O13 MolecularWeight: 1009.16024

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)NC(C(C)CC)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C

Isomeric SMILES

CCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)C

InChI

InChI=1S/C44H76N14O13/c1-8-13-26(53-39(67)29(20-33(62)63)55-42(70)35(23(5)10-3)57-38(66)27(16-17-31(45)60)52-32(61)21-50-25(7)59)37(65)56-34(22(4)9-2)41(69)54-28(14-11-18-49-44(47)48)43(71)58-19-12-15-30(58)40(68)51-24(6)36(46)64/h22-24,26-30,34-35H,8-21H2,1-7H3,(H2,45,60)(H2,46,64)(H,50,59)(H,51,68)(H,52,61)(H,53,67)(H,54,69)(H,55,70)(H,56,65)(H,57,66)(H,62,63)(H4,47,48,49)/t22-,23-,24+,26-,27-,28-,29-,30-,34-,35+/m0/s1