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

• ChemBase ID: 155936
• Molecular Formular: C38H56N10O10
• Molecular Mass: 812.91224
• Monoisotopic Mass: 812.41808804
• SMILES: CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)/N=N/c1ccccc1.O.O
• Canonical SMILES: CC(C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)/N=N/c1ccccc1)C.O.O
• InChI: InChI=1S/C38H52N10O8.2H2O/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);2*1H2/t28-,29+,30+,31+;;/m1../s1
• InChIKey: PZUVBRODNGRBBH-ZQJCSZFRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 118081-33-7
• EC Number: 241-086-1
• MDL Number: MFCD00151529
• PubChem SID: 162250074
• PubChem CID: 71312243

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

Product Information

• Description: for quantitative collagenase determination
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C38H52N10O8 · 2H2O