(2S)-N-[(2S)-4-azanyl-1-[[(2R)-1-[(2S,5R)-2-[[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-5-tert-butyl-pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-3-sulfanyl-butan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-3-sulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]pentanediamide

Systemtic Name: (2S)-N-[(2S)-4-azanyl-1-[[(2R)-1-[(2S,5R)-2-[[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-5-tert-butyl-pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-3-sulfanyl-butan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-3-sulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]pentanediamide Openeye Name: (2S)-N-[(1S)-3-amino-1-[[(1R)-1-[(2S,5R)-2-[[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]carbamoyl]-5-tert-butyl-pyrrolidine-1-carbonyl]-2-methyl-2-sulfanyl-propyl]carbamoyl]-3-oxo-propyl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-3-sulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]pentanediamide CAS Name: (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S,5R)-2-[[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-5-tert-butyl-1-pyrrolidinyl]-3-mercapto-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-mercapto-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]pentanediamide IUPAC Name: (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S,5R)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide Traditional Name: (2S)-N-[(1S)-3-amino-1-[[(1R)-1-[(2S,5R)-2-[[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-3-methyl-butyl]carbamoyl]-5-tert-butyl-pyrrolidine-1-carbonyl]-2-mercapto-2-methyl-propyl]carbamoyl]-3-keto-propyl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-mercapto-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]glutaramide Formula: C51H84N12O12S2 MolecularWeight: 1121.41586

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(C(=O)N1C(CCC1C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)N)C(C)(C)S)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(C)(C)S)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H](C(=O)N1[C@@H](CC[C@@H]1C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)C(C)(C)S)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H](C(C)(C)S)N

InChI

InChI=1S/C51H84N12O12S2/c1-12-26(4)38(61-43(70)31(22-27-13-15-28(64)16-14-27)60-47(74)39(55)50(8,9)76)46(73)57-29(17-20-35(52)65)42(69)58-32(23-36(53)66)44(71)62-40(51(10,11)77)48(75)63-33(18-19-34(63)49(5,6)7)45(72)59-30(21-25(2)3)41(68)56-24-37(54)67/h13-16,25-26,29-34,38-40,64,76-77H,12,17-24,55H2,1-11H3,(H2,52,65)(H2,53,66)(H2,54,67)(H,56,68)(H,57,73)(H,58,69)(H,59,72)(H,60,74)(H,61,70)(H,62,71)/t26-,29-,30-,31-,32-,33-,34+,38-,39-,40+/m0/s1