(1r,4r)-4-{[(2S)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamido]methyl}cyclohexane-1-carboxylic acid hydrochloride

• ChemBase ID: 212389
• Molecular Formular: C21H30ClN3O4
• Molecular Mass: 423.9336
• Monoisotopic Mass: 423.19248414
• SMILES: C(=O)(N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: O=C([C@@H](NC(=O)[C@H]1NCc2c(C1)cccc2)C)NC[C@@H]1CC[C@H](CC1)C(=O)O.Cl
• InChI: InChI=1S/C21H29N3O4.ClH/c1-13(19(25)23-11-14-6-8-15(9-7-14)21(27)28)24-20(26)18-10-16-4-2-3-5-17(16)12-22-18;/h2-5,13-15,18,22H,6-12H2,1H3,(H,23,25)(H,24,26)(H,27,28);1H/t13-,14-,15-,18-;/m0./s1
• InChIKey: QTVDTLVSWHIMBC-SHDAZCTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(2S)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamido]methyl}cyclohexane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1r,4r)-4-{[(2S)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamido]methyl}cyclohexane-1-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164268299
• PubChem CID: 24747899

CALCULATED PROPERTIES

• Acid pKa: 3.9776247
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.97529274
• LogD (pH = 7.4): -1.1623863
• Log P: -0.9751553
• Molar Refractivity: 104.4467 cm^3
• Polarizability: 40.966347 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds