(2S)-1-[(2R)-2-[[(2S)-4-azanyl-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[2-(1-sulfanylcyclohexyl)ethanoylamino]propanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid

Systemtic Name: (2S)-1-[(2R)-2-[[(2S)-4-azanyl-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[2-(1-sulfanylcyclohexyl)ethanoylamino]propanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid Openeye Name: (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]butanoyl]amino]-4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid CAS Name: (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-mercaptocyclohexyl)-1-oxoethyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinecarboxylic acid IUPAC Name: (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid Traditional Name: (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(1-mercaptocyclohexyl)acetyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]butanoyl]amino]-4-keto-butanoyl]amino]-3-mercapto-propanoyl]proline Formula: C39H59N7O11S2 MolecularWeight: 866.05606

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CC3(CCCCC3)S

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CC3(CCCCC3)S

InChI

InChI=1S/C39H59N7O11S2/c1-4-21(2)31(44-34(52)25(17-23-10-12-24(48)13-11-23)41-30(50)19-39(59)14-6-5-7-15-39)35(53)45-32(22(3)47)36(54)42-26(18-29(40)49)33(51)43-27(20-58)37(55)46-16-8-9-28(46)38(56)57/h10-13,21-22,25-28,31-32,47-48,58-59H,4-9,14-20H2,1-3H3,(H2,40,49)(H,41,50)(H,42,54)(H,43,51)(H,44,52)(H,45,53)(H,56,57)/t21-,22+,25-,26-,27-,28-,31-,32-/m0/s1