1-[2-(2-{[1-(2-{[(benzyloxy)carbonyl]amino}acetyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 132158
• Molecular Formular: C28H39N5O8
• Molecular Mass: 573.63796
• Monoisotopic Mass: 573.27986323
• SMILES: CC(C)CC(C(=O)NCC(=O)N1CCCC1C(=O)O)NC(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1
• Canonical SMILES: CC(CC(C(=O)NCC(=O)N1CCCC1C(=O)O)NC(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C28H39N5O8/c1-18(2)14-20(25(36)29-15-23(34)33-13-7-11-22(33)27(38)39)31-26(37)21-10-6-12-32(21)24(35)16-30-28(40)41-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-22H,6-7,10-17H2,1-2H3,(H,29,36)(H,30,40)(H,31,37)(H,38,39)
• InChIKey: DGRDYZZPQWDRBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-{[1-(2-{[(benzyloxy)carbonyl]amino}acetyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[2-(2-{[1-(2-{[(benzyloxy)carbonyl]amino}acetyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)acetyl]pyrrolidine-2-carboxylic acid
• Synonyms: Z-Gly-Pro-Leu-Gly-Pro

Database IDs

• CAS Number: 2646-61-9
• MDL Number: MFCD00133583
• PubChem SID: 162226435; 24892261
• PubChem CID: 3269786

CALCULATED PROPERTIES

• Acid pKa: 3.6816132
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.7168329
• LogD (pH = 7.4): -3.2130587
• Log P: 0.09973638
• Molar Refractivity: 145.4309 cm^3
• Polarizability: 56.80023 Å^3
• Polar Surface Area: 174.45 Å^2
• Rotatable Bonds: 13
• 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: 2-8°C

DETAILS

Sigma Aldrich - C0627

Substrates
A substrate for collagenase.