N-[2-carbamoyl-1-({1-[2-({1-[(1-carbamoyl-2-methylpropyl)carbamoyl]-2-methylpropyl}carbamoyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl}carbamoyl)ethyl]-2-(2-acetamido-3-hydroxypropanamido)pentanediamide

• ChemBase ID: 131373
• Molecular Formular: C38H58N10O12
• Molecular Mass: 846.92692
• Monoisotopic Mass: 846.42356735
• SMILES: CC(C)C(C(=O)N)NC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(cc1)O)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C
• Canonical SMILES: OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)N)C(C)C)C(C)C)Cc1ccc(cc1)O)CC(=O)N)CCC(=O)N)NC(=O)C
• InChI: InChI=1S/C38H58N10O12/c1-18(2)30(32(41)54)46-37(59)31(19(3)4)47-36(58)27-7-6-14-48(27)38(60)25(15-21-8-10-22(51)11-9-21)45-34(56)24(16-29(40)53)44-33(55)23(12-13-28(39)52)43-35(57)26(17-49)42-20(5)50/h8-11,18-19,23-27,30-31,49,51H,6-7,12-17H2,1-5H3,(H2,39,52)(H2,40,53)(H2,41,54)(H,42,50)(H,43,57)(H,44,55)(H,45,56)(H,46,59)(H,47,58)
• InChIKey: XYZIULLGTDZPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-carbamoyl-1-({1-[2-({1-[(1-carbamoyl-2-methylpropyl)carbamoyl]-2-methylpropyl}carbamoyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl}carbamoyl)ethyl]-2-(2-acetamido-3-hydroxypropanamido)pentanediamide
• IUPAC Traditional name: N-[2-carbamoyl-1-({1-[2-({1-[(1-carbamoyl-2-methylpropyl)carbamoyl]-2-methylpropyl}carbamoyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl}carbamoyl)ethyl]-2-(2-acetamido-3-hydroxypropanamido)pentanediamide
• Synonyms: Acetyl-Ser-Gln-Asn-Tyr-Pro-Val-Val amide

Database IDs

• CAS Number: 121822-32-0
• MDL Number: MFCD00133021
• PubChem SID: 162225651; 24890456
• PubChem CID: 5139561

CALCULATED PROPERTIES

• Acid pKa: 9.497657
• H Acceptors: 12
• H Donor: 11
• LogD (pH = 5.5): -5.0413055
• LogD (pH = 7.4): -5.0446916
• Log P: -5.041262
• Molar Refractivity: 209.8418 cm^3
• Polarizability: 82.200096 Å^3
• Polar Surface Area: 364.64 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - A0806

Substrates
HIV-1 protease substrate