(2S)-5-carbamimidamido-2-{[(2S)-1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidin-2-yl]formamido}-N-(4-nitrophenyl)pentanamide; acetic acid

• ChemBase ID: 133398
• Molecular Formular: C28H38N8O9S
• Molecular Mass: 662.71452
• Monoisotopic Mass: 662.24824584
• SMILES: Cc1ccc(cc1)S(=O)(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-].CC(=O)O
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1ccc(cc1)C.CC(=O)O
• InChI: InChI=1S/C26H34N8O7S.C2H4O2/c1-17-6-12-20(13-7-17)42(40,41)30-16-23(35)33-15-3-5-22(33)25(37)32-21(4-2-14-29-26(27)28)24(36)31-18-8-10-19(11-9-18)34(38)39;1-2(3)4/h6-13,21-22,30H,2-5,14-16H2,1H3,(H,31,36)(H,32,37)(H4,27,28,29);1H3,(H,3,4)/t21-,22-;/m0./s1
• InChIKey: NGXDRWVTRQRSED-VROPFNGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-{[(2S)-1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidin-2-yl]formamido}-N-(4-nitrophenyl)pentanamide; acetic acid
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-{[(2S)-1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidin-2-yl]formamido}-N-(4-nitrophenyl)pentanamide; acetic acid
• Synonyms: N-Tosylglycyl-L-prolyl-L-arginine 4-nitroanilide acetate salt; N-(p-Tosyl)-Gly-Pro-Arg p-nitroanilide acetate salt

Database IDs

• CAS Number: 86890-95-1
• EC Number: 289-285-2
• MDL Number: MFCD00058169
• Beilstein Number: 8891305
• PubChem SID: 24899982; 162227675
• PubChem CID: 16220004

CALCULATED PROPERTIES

• Acid pKa: 10.338479
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -1.9565132
• LogD (pH = 7.4): -1.8902389
• Log P: 0.024122091
• Molar Refractivity: 165.5501 cm^3
• Polarizability: 58.829132 Å^3
• Polar Surface Area: 232.4 Å^2
• Rotatable Bonds: 12
• 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: ≥98.0% (TLC)
• Linear Formula: C26H34N8O7S · CH3COOH

DETAILS

Sigma Aldrich - T1637

Substrates
A chromogenic substrate for thrombin.