N-{[(1-{[1-({1-[(4-carbamimidamido-1-carbamoylbutyl)carbamoyl]ethyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-(methylsulfanyl)ethyl)carbamoyl]methyl}-2-{[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]formamido}-4-methylpentanamide

• ChemBase ID: 131377
• Molecular Formular: C38H57N15O11S
• Molecular Mass: 932.01808
• Monoisotopic Mass: 931.40826872
• SMILES: CC(C)CC(C(=O)NCC(=O)NC(CSC)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C1CCCN1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)C)Cc1[nH]cnc1)NC(=O)CNC(=O)C(NC(=O)C1CCCN1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC(C)C
• InChI: InChI=1S/C38H57N15O11S/c1-20(2)13-25(50-37(60)29-8-6-12-51(29)28-10-9-23(52(61)62)15-30(28)53(63)64)34(57)44-17-31(54)47-27(18-65-4)36(59)49-26(14-22-16-42-19-45-22)35(58)46-21(3)33(56)48-24(32(39)55)7-5-11-43-38(40)41/h9-10,15-16,19-21,24-27,29H,5-8,11-14,17-18H2,1-4H3,(H2,39,55)(H,42,45)(H,44,57)(H,46,58)(H,47,54)(H,48,56)(H,49,59)(H,50,60)(H4,40,41,43)
• InChIKey: RQIDWDWPFOGZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(1-{[1-({1-[(4-carbamimidamido-1-carbamoylbutyl)carbamoyl]ethyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-(methylsulfanyl)ethyl)carbamoyl]methyl}-2-{[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]formamido}-4-methylpentanamide
• IUPAC Traditional name: N-{[(1-{[1-({1-[(4-carbamimidamido-1-carbamoylbutyl)carbamoyl]ethyl}carbamoyl)-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-(methylsulfanyl)ethyl)carbamoyl]methyl}-2-{[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]formamido}-4-methylpentanamide
• Synonyms: N-(2,4-Dinitrophenyl)-Pro-Leu-Gly-Cys(Me)-His-Ala-D-Arg amide

Database IDs

• CAS Number: 145224-98-2
• MDL Number: MFCD00153961
• PubChem SID: 24893224; 162225655
• PubChem CID: 3643888

CALCULATED PROPERTIES

• Acid pKa: 11.612598
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -5.4717054
• LogD (pH = 7.4): -4.996409
• Log P: -3.1825109
• Molar Refractivity: 246.658 cm^3
• Polarizability: 89.222595 Å^3
• Polar Surface Area: 403.15 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC)

DETAILS

Sigma Aldrich - D0296

Substrates
An "optimized" fluorogenic substrate for collagenase.