5-carbamimidamido-2-[(1-{2-[4-methyl-2-({1-[({4-[(E)-2-phenyldiazen-1-yl]phenyl}methoxy)carbonyl]pyrrolidin-2-yl}formamido)pentanamido]acetyl}pyrrolidin-2-yl)formamido]pentanoic acid

• ChemBase ID: 132211
• Molecular Formular: C38H52N10O8
• Molecular Mass: 776.88168
• Monoisotopic Mass: 776.39695867
• SMILES: CC(C)CC(C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C1CCCN1C(=O)OCc1ccc(cc1)/N=N/c1ccccc1
• Canonical SMILES: CC(CC(C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)O)CCCNC(=N)N)NC(=O)C1CCCN1C(=O)OCc1ccc(cc1)/N=N/c1ccccc1)C
• InChI: InChI=1S/C38H52N10O8/c1-24(2)21-29(33(50)42-22-32(49)47-19-7-12-30(47)34(51)43-28(36(53)54)11-6-18-41-37(39)40)44-35(52)31-13-8-20-48(31)38(55)56-23-25-14-16-27(17-15-25)46-45-26-9-4-3-5-10-26/h3-5,9-10,14-17,24,28-31H,6-8,11-13,18-23H2,1-2H3,(H,42,50)(H,43,51)(H,44,52)(H,53,54)(H4,39,40,41)/b46-45+
• InChIKey: WLJYNHBZKOQNNI-XVIFHXHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-2-[(1-{2-[4-methyl-2-({1-[({4-[(E)-2-phenyldiazen-1-yl]phenyl}methoxy)carbonyl]pyrrolidin-2-yl}formamido)pentanamido]acetyl}pyrrolidin-2-yl)formamido]pentanoic acid
• IUPAC Traditional name: 5-carbamimidamido-2-[(1-{2-[4-methyl-2-({1-[({4-[(E)-2-phenyldiazen-1-yl]phenyl}methoxy)carbonyl]pyrrolidin-2-yl}formamido)pentanamido]acetyl}pyrrolidin-2-yl)formamido]pentanoic acid
• Synonyms: 4-Phenylazobenzyloxycarbonyl-Pro-Leu-Gly-Pro-D-Arg

Database IDs

• CAS Number: 17011-78-8
• EC Number: 241-086-1
• MDL Number: MFCD00077157
• PubChem SID: 162226488; 24898745
• PubChem CID: 4597916

CALCULATED PROPERTIES

• Acid pKa: 3.5763814
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): 0.5149573
• LogD (pH = 7.4): 0.51915497
• Log P: 0.5191394
• Molar Refractivity: 217.6696 cm^3
• Polarizability: 78.38468 Å^3
• Polar Surface Area: 261.07 Å^2
• Rotatable Bonds: 19
• 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

DETAILS

Sigma Aldrich - P8383

Substrates
Substrate for collagenase