(2R)-5-carbamimidamido-2-[(2R)-2-[(2R)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-phenylpropanamido]-4-methylpentanamido]pentanoic acid

• ChemBase ID: 183139
• Molecular Formular: C33H45N7O6S
• Molecular Mass: 667.8187
• Monoisotopic Mass: 667.3152032
• SMILES: S(=O)(=O)(N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CC(C)C)Cc1ccccc1)c1c2c(c(N(C)C)ccc2)ccc1
• Canonical SMILES: CC(C[C@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C33H45N7O6S/c1-21(2)19-26(30(41)37-25(32(43)44)15-10-18-36-33(34)35)38-31(42)27(20-22-11-6-5-7-12-22)39-47(45,46)29-17-9-13-23-24(29)14-8-16-28(23)40(3)4/h5-9,11-14,16-17,21,25-27,39H,10,15,18-20H2,1-4H3,(H,37,41)(H,38,42)(H,43,44)(H4,34,35,36)/t25-,26-,27-/m1/s1
• InChIKey: CZFHMSJYSYEZBZ-ZONZVBGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-carbamimidamido-2-[(2R)-2-[(2R)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-phenylpropanamido]-4-methylpentanamido]pentanoic acid
• IUPAC Traditional name: (2R)-5-carbamimidamido-2-[(2R)-2-[(2R)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-phenylpropanamido]-4-methylpentanamido]pentanoic acid

Database IDs

• PubChem SID: 164239049
• PubChem CID: 16395625

CALCULATED PROPERTIES

• Acid pKa: 3.4587047
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): 1.1713191
• LogD (pH = 7.4): 1.2273754
• Log P: 1.2269884
• Molar Refractivity: 190.8831 cm^3
• Polarizability: 71.094315 Å^3
• Polar Surface Area: 206.81 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds