methyl 3-({2-[(2S)-2-{[(1S)-3-methyl-1-({[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]methyl}carbamoyl)butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)propanoate

• ChemBase ID: 106432
• Molecular Formular: C30H39N5O9
• Molecular Mass: 613.65876
• Monoisotopic Mass: 613.27477785
• SMILES: COC(=O)CCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)Nc1ccc2c(c1)oc(=O)cc2C
• Canonical SMILES: COC(=O)CCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)Nc1ccc2c(c1)oc(=O)cc2C)CC(C)C
• InChI: InChI=1S/C30H39N5O9/c1-17(2)12-21(29(41)32-15-25(37)33-19-7-8-20-18(3)13-28(40)44-23(20)14-19)34-30(42)22-6-5-11-35(22)26(38)16-31-24(36)9-10-27(39)43-4/h7-8,13-14,17,21-22H,5-6,9-12,15-16H2,1-4H3,(H,31,36)(H,32,41)(H,33,37)(H,34,42)/t21-,22-/m0/s1
• InChIKey: IENWTSTXWZWMEQ-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({2-[(2S)-2-{[(1S)-3-methyl-1-({[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]methyl}carbamoyl)butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)propanoate
• IUPAC Traditional name: methyl 3-({2-[(2S)-2-{[(1S)-3-methyl-1-({[(4-methyl-2-oxochromen-7-yl)carbamoyl]methyl}carbamoyl)butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)propanoate
• Synonyms: MeOSuc-Gly-Pro-Leu-Gly-Pro-AMC; MeOSuc-GPLGP-AMC; MeOSuc-Gly-Pro-Leu-Gly-Pro-7-Amino-4-Methylcoumarin

Database IDs

• PubChem SID: 162105496
• PubChem CID: 25108622

CALCULATED PROPERTIES

• Acid pKa: 11.871527
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.46560752
• LogD (pH = 7.4): -0.4656204
• Log P: -0.46560735
• Molar Refractivity: 157.9205 cm^3
• Polarizability: 60.616245 Å^3
• Polar Surface Area: 189.31 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03AMC100

A fluorogenic substrate for Bacterial Collagenase (Mast Cell).