[[(2S,3R)-3-Hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[2-(1-sulfanylcyclohexyl)ethanoylamino]propanoyl]amino]-3-methyl-pentanoyl]amino]butanoyl]amino]butanediamide
[CAS# 114056-26-7]

Identification

• Name: [[(2S,3R)-3-Hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[2-(1-sulfanylcyclohexyl)ethanoylamino]propanoyl]amino]-3-methyl-pentanoyl]amino]butanoyl]amino]butanediamide
• Synonyms: (2S)-N-[(1R)-2-[(2S)-2-[[(1S)-4-Amino-1-[[(1S)-2-Amino-1-[(4-Methoxyphenyl)Methyl]-2-Oxo-Ethyl]Carbamoyl]Butyl]Carbamoyl]Pyrrolidin-1-Yl]-1-Methanethioyl-2-Oxo-Ethyl]-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]Butanediamide; (2S)-N-[(1R)-2-[(2S)-2-[[[(1S)-4-Amino-1-[[[(1S)-2-Amino-1-[(4-Methoxyphenyl)Methyl]-2-Oxoethyl]Amino]-Oxomethyl]Butyl]Amino]-Oxomethyl]-1-Pyrrolidinyl]-1-Methanethioyl-2-Oxoethyl]-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]Butanediamide; (2S)-N-[(1R)-2-[(2S)-2-[[(1S)-4-Amino-1-[[(1S)-2-Amino-2-Keto-1-(4-Methoxybenzyl)Ethyl]Carbamoyl]Butyl]Carbamoyl]Pyrrolidin-1-Yl]-2-Keto-1-Thioformyl-Ethyl]-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]Succinamide
• Molecular Formula: C₅₄H₇₉N₁₁O₁₃S₂
• Molecular Weight: 1154.40
• CAS Registry Number: 114056-26-7
• SMILES: [C@H](C(=O)N)(NC([C@@H](NC([C@H]1N(CCC1)C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(=O)CC2(CCCCC2)S)CC3=CC=C(O)C=C3)=O)[C@H](CC)C)=O)[C@@H](C)O)=O)CC(=O)N)=O)C=S)=O)=O)CCCN)=O)CC4=CC=C(OC)C=C4
• InChI: 1S/C54H79N11O13S2/c1-5-30(2)44(63-49(73)38(26-32-13-17-34(67)18-14-32)58-43(69)28-54(80)21-7-6-8-22-54)51(75)64-45(31(3)66)52(76)61-39(27-42(56)68)48(72)62-40(29-79)53(77)65-24-10-12-41(65)50(74)59-36(11-9-23-55)47(71)60-37(46(57)70)25-33-15-19-35(78-4)20-16-33/h13-20,29-31,36-41,44-45,66-67,80H,5-12,21-28,55H2,1-4H3,(H2,56,68)(H2,57,70)(H,58,69)(H,59,74)(H,60,71)(H,61,76)(H,62,72)(H,63,73)(H,64,75)/t30-,31+,36-,37-,38-,39-,40-,41-,44-,45-/m0/s1
• InChIKey: XHDMXBLPNDFGOB-YKVWRKJBSA-N

Properties

• Density: 1.36g/cm³ (Cal.)