(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide

C29H48N2O3 — CID 59383001

About (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide

(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide (PubChem CID 59383001) has the molecular formula C29H48N2O3 and a molecular weight of 472.71 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide
• PubChem CID: 59383001
• Molecular Formula: C29H48N2O3
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.37
• IUPAC Name: (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide
• SMILES: CCOCCCO[C@@H](c1ccccc1)[C@]1(C)CCCC(C(=O)N[C@H](CN)CC2CCCCC2)C1
• InChI: InChI=1S/C29H48N2O3/c1-3-33-18-11-19-34-27(24-14-8-5-9-15-24)29(2)17-10-16-25(21-29)28(32)31-26(22-30)20-23-12-6-4-7-13-23/h5,8-9,14-15,23,25-27H,3-4,6-7,10-13,16-22,30H2,1-2H3,(H,31,32)/t25?,26-,27-,29+/m0/s1
• InChIKey: PQPBJJLNUUQGRT-PNTFUYSISA-N
• XLogP: 5.78
• TPSA: 73.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide?

The IUPAC name of (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide (CID 59383001) is (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide.

What is the SMILES notation for (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide?

The canonical SMILES for (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide is CCOCCCO[C@@H](c1ccccc1)[C@]1(C)CCCC(C(=O)N[C@H](CN)CC2CCCCC2)C1.

What is the InChIKey of (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide?

The InChIKey is PQPBJJLNUUQGRT-PNTFUYSISA-N. The full InChI is InChI=1S/C29H48N2O3/c1-3-33-18-11-19-34-27(24-14-8-5-9-15-24)29(2)17-10-16-25(21-29)28(32)31-26(22-30)20-23-12-6-4-7-13-23/h5,8-9,14-15,23,25-27H,3-4,6-7,10-13,16-22,30H2,1-2H3,(H,31,32)/t25?,26-,27-,29+/m0/s1.

What are the key properties of (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide?

(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide has a molecular weight of 472.71 g/mol, XLogP of 5.78, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 59383001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).