5-carbamimidamido-2-[2-(2-{2-[2-(2-{[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)propanamido]-4-methylpentanamido}-3-(1H-indol-3-yl)propanamido)propanamido]pentanoic acid

• ChemBase ID: 106033
• Molecular Formular: C46H65N13O12
• Molecular Mass: 992.0882
• Monoisotopic Mass: 991.48756459
• SMILES: CC(C)CC(NC(=O)C1CCCN1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)O
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)C)Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC(C)C)C)C
• InChI: InChI=1S/C46H65N13O12/c1-24(2)19-33(56-44(65)37-14-10-18-57(37)36-16-15-29(58(68)69)22-38(36)59(70)71)41(62)51-27(6)40(61)54-34(20-25(3)4)43(64)55-35(21-28-23-50-31-12-8-7-11-30(28)31)42(63)52-26(5)39(60)53-32(45(66)67)13-9-17-49-46(47)48/h7-8,11-12,15-16,22-27,32-35,37,50H,9-10,13-14,17-21H2,1-6H3,(H,51,62)(H,52,63)(H,53,60)(H,54,61)(H,55,64)(H,56,65)(H,66,67)(H4,47,48,49)
• InChIKey: ZOYUSWUFUJNFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-2-[2-(2-{2-[2-(2-{[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)propanamido]-4-methylpentanamido}-3-(1H-indol-3-yl)propanamido)propanamido]pentanoic acid
• IUPAC Traditional name: 5-carbamimidamido-2-[2-(2-{2-[2-(2-{[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)propanamido]-4-methylpentanamido}-3-(1H-indol-3-yl)propanamido)propanamido]pentanoic acid
• Synonyms: MMP-1 Substrate; DNP-Pro-Leu-Ala-Leu-Trp-Ala-Arg; Fibroblast Collagenase Substrate; MATRIX METALLOPROTEINASE-1 SUBSTRATE

Database IDs

• PubChem SID: 162105406
• PubChem CID: 19370138

CALCULATED PROPERTIES

• Acid pKa: 3.527167
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): 0.54220754
• LogD (pH = 7.4): 0.5459299
• Log P: 0.54588413
• Molar Refractivity: 268.7698 cm^3
• Polarizability: 99.177574 Å^3
• Polar Surface Area: 384.47 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Protect from light

Product Information

• Purity: ≥95%

DETAILS

MP Biomedicals - 02196019

Purity: >95%
Fluorogenic substrate for human fibroblast collagenase. Soluble in 0.1% aqueous TFA.
K_m = 130 μM.
Excitation max.: 280 nm; Emission max.: 360 nm.