tert-butyl N-(1-{[({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}-3-carbamoylpropyl)carbamate hydrochloride

• ChemBase ID: 153323
• Molecular Formular: C28H41ClN8O8
• Molecular Mass: 653.12694
• Monoisotopic Mass: 652.27358799
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)OC(C)(C)C.Cl
• Canonical SMILES: NC(=N)NCCCC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)CNC(=O)C(NC(=O)OC(C)(C)C)CCC(=O)N.Cl
• InChI: InChI=1S/C28H40N8O8.ClH/c1-15-12-23(39)43-20-13-16(7-8-17(15)20)34-25(41)18(6-5-11-32-26(30)31)35-22(38)14-33-24(40)19(9-10-21(29)37)36-27(42)44-28(2,3)4;/h7-8,12-13,18-19H,5-6,9-11,14H2,1-4H3,(H2,29,37)(H,33,40)(H,34,41)(H,35,38)(H,36,42)(H4,30,31,32);1H
• InChIKey: BLJIQVVJEMIKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-{[({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}-3-carbamoylpropyl)carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-(1-{[({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}-3-carbamoylpropyl)carbamate hydrochloride
• Synonyms: Boc-Gln-Gly-Arg-7-amido-4-methylcoumarin hydrochloride

Database IDs

• CAS Number: 133448-21-2
• PubChem SID: 162247462
• PubChem CID: 71311640

CALCULATED PROPERTIES

• Acid pKa: 12.119588
• H Acceptors: 9
• H Donor: 8
• LogD (pH = 5.5): -3.6703336
• LogD (pH = 7.4): -3.6652904
• Log P: -1.7068752
• Molar Refractivity: 169.5595 cm^3
• Polarizability: 60.610588 Å^3
• Polar Surface Area: 256.92 Å^2
• Rotatable Bonds: 16
• 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

• Purity: ~95%
• Empirical Formula (Hill Notation): C28H40N8O8 · HCl

DETAILS

Sigma Aldrich - B4778

Substrates
Substrate for Factor XIIa