(2R)-5-carbamimidamido-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)pentanoic acid

• ChemBase ID: 182789
• Molecular Formular: C17H30N6O4
• Molecular Mass: 382.4579
• Monoisotopic Mass: 382.23285347
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CC1)[C@H]1NCCC1
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C17H30N6O4/c18-17(19)21-8-2-4-13(16(26)27)22-14(24)11-5-9-23(10-6-11)15(25)12-3-1-7-20-12/h11-13,20H,1-10H2,(H,22,24)(H,26,27)(H4,18,19,21)/t12-,13+/m0/s1
• InChIKey: XZIAPLIBJVVIDB-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-carbamimidamido-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)pentanoic acid
• IUPAC Traditional name: (2R)-5-carbamimidamido-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)pentanoic acid

Database IDs

• PubChem SID: 164238699
• PubChem CID: 45490407

CALCULATED PROPERTIES

• Acid pKa: 3.442692
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -6.6853952
• LogD (pH = 7.4): -5.8333316
• Log P: -3.5379946
• Molar Refractivity: 108.785 cm^3
• Polarizability: 38.15651 Å^3
• Polar Surface Area: 160.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds