(4S)-4-[[(2S)-2-[2-[[(2S)-1-(2-azanylethanoyl)pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-5-azanyl-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-[2-[[(2S)-1-(2-azanylethanoyl)pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-5-azanyl-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-[(2S)-2-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]pyrrolidine-1-carbonyl]-4-hydroxy-4-oxo-butyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S)-1-[(2S)-2-[[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[2-[[[(2S)-1-(2-amino-1-oxoethyl)-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-1-[(2S)-2-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-keto-butyl]carbamoyl]pyrrolidine-1-carbonyl]-4-hydroxy-4-keto-butyl]amino]-4-[[(2S)-2-[[2-[[(2S)-1-glycylprolyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-keto-valeric acid Formula: C46H71N13O16 MolecularWeight: 1062.13344

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC2=CN=CN2)NC(=O)CNC(=O)C3CCCN3C(=O)CN

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)CN

InChI

InChI=1S/C46H71N13O16/c1-23(2)17-29(42(70)57-38(24(3)4)46(74)75)56-40(68)26(9-12-33(48)60)54-44(72)32-8-6-16-59(32)45(73)28(11-14-37(65)66)55-39(67)27(10-13-36(63)64)53-41(69)30(18-25-20-49-22-51-25)52-34(61)21-50-43(71)31-7-5-15-58(31)35(62)19-47/h20,22-24,26-32,38H,5-19,21,47H2,1-4H3,(H2,48,60)(H,49,51)(H,50,71)(H,52,61)(H,53,69)(H,54,72)(H,55,67)(H,56,68)(H,57,70)(H,63,64)(H,65,66)(H,74,75)/t26-,27-,28-,29-,30-,31-,32-,38-/m0/s1