(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)-2-azanyl-3-(4-hydroxyphenyl)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)-2-azanyl-3-(4-hydroxyphenyl)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)-2-amino-3-(4-hydroxyphenyl)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)-2-amino-3-(4-hydroxyphenyl)-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)-2-amino-3-(4-hydroxyphenyl)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)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]glutaramide Formula: C40H63N11O11S MolecularWeight: 906.06032

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

InChI

InChI=1S/C40H63N11O11S/c1-5-21(4)33(50-34(56)24(41)16-22-8-10-23(52)11-9-22)39(61)46-25(12-13-30(42)53)36(58)47-27(17-31(43)54)37(59)49-28(19-63)40(62)51-14-6-7-29(51)38(60)48-26(15-20(2)3)35(57)45-18-32(44)55/h8-11,20-21,24-29,33,52,63H,5-7,12-19,41H2,1-4H3,(H2,42,53)(H2,43,54)(H2,44,55)(H,45,57)(H,46,61)(H,47,58)(H,48,60)(H,49,59)(H,50,56)/t21-,24-,25-,26-,27-,28-,29-,33-/m0/s1