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

Systemtic Name: (2S)-N-[(2S)-4-azanyl-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-methyl-pentanoyl]amino]pentanediamide Openeye Name: (2S)-N-[(1S)-3-amino-1-[[(1R)-2-[(2S)-2-[[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-oxo-propyl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-methyl-pentanoyl]amino]pentanediamide CAS Name: (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-mercapto-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(3-mercapto-1-oxopropyl)amino]-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]pentanediamide IUPAC Name: (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide Traditional Name: (2S)-N-[(1S)-3-amino-1-[[(1R)-2-[(2S)-2-[[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-3-keto-propyl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-mercaptopropanoylamino)propanoyl]amino]-3-methyl-pentanoyl]amino]glutaramide Formula: C43H67N11O12S2 MolecularWeight: 994.18858

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CCS

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](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CCS

InChI

InChI=1S/C43H67N11O12S2/c1-5-23(4)36(53-40(63)28(48-35(59)14-16-67)18-24-8-10-25(55)11-9-24)42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55,67-68H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1