(2S)-5-carbamimidamido-N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-{[(2S)-1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidin-2-yl]formamido}pentanamide hydrochloride

• ChemBase ID: 133898
• Molecular Formular: C30H38ClN7O7S
• Molecular Mass: 676.18342
• Monoisotopic Mass: 675.22419527
• SMILES: Cc1ccc(cc1)S(=O)(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(cc(=O)oc2c1)C.Cl
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C30H37N7O7S.ClH/c1-18-7-10-21(11-8-18)45(42,43)34-17-26(38)37-14-4-6-24(37)29(41)36-23(5-3-13-33-30(31)32)28(40)35-20-9-12-22-19(2)15-27(39)44-25(22)16-20;/h7-12,15-16,23-24,34H,3-6,13-14,17H2,1-2H3,(H,35,40)(H,36,41)(H4,31,32,33);1H/t23-,24-;/m0./s1
• InChIKey: SRRKKDQGNHCPIE-UKOKCHKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-{[(2S)-1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidin-2-yl]formamido}pentanamide hydrochloride
• IUPAC Traditional name: (2S)-5-carbamimidamido-N-(4-methyl-2-oxochromen-7-yl)-2-{[(2S)-1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidin-2-yl]formamido}pentanamide hydrochloride
• Synonyms: N-p-Tosyl-Gly-Pro-Arg 7-amido-4-methylcoumarin hydrochloride

Database IDs

• CAS Number: 117961-27-0
• MDL Number: MFCD00152182
• PubChem SID: 24899877; 162228175
• PubChem CID: 71308734

CALCULATED PROPERTIES

• Acid pKa: 10.348697
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -1.7870089
• LogD (pH = 7.4): -1.7220728
• Log P: 0.21962792
• Molar Refractivity: 177.998 cm^3
• Polarizability: 64.11648 Å^3
• Polar Surface Area: 212.88 Å^2
• Rotatable Bonds: 11
• 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