(2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide

C31H41N3O4 — CID 51071369

About (2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide

(2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 51071369) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is (2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide
• PubChem CID: 51071369
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: (2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide
• SMILES: CCCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCC[C@H]1N(Cc1cccc(C)c1)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C31H41N3O4/c1-4-9-29(35)33-19-8-14-28(33)30(36)32-26-12-5-6-13-27(26)34(21-23-11-7-10-22(2)20-23)31(37)24-15-17-25(38-3)18-16-24/h7,10-11,15-18,20,26-28H,4-6,8-9,12-14,19,21H2,1-3H3,(H,32,36)/t26-,27-,28+/m1/s1
• InChIKey: JKGAFSOOZDNPHP-FCEKVYKBSA-N
• XLogP: 4.86
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide (CID 51071369) is (2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide is CCCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCC[C@H]1N(Cc1cccc(C)c1)C(=O)c1ccc(OC)cc1.

What is the InChIKey of (2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide?

The InChIKey is JKGAFSOOZDNPHP-FCEKVYKBSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-4-9-29(35)33-19-8-14-28(33)30(36)32-26-12-5-6-13-27(26)34(21-23-11-7-10-22(2)20-23)31(37)24-15-17-25(38-3)18-16-24/h7,10-11,15-18,20,26-28H,4-6,8-9,12-14,19,21H2,1-3H3,(H,32,36)/t26-,27-,28+/m1/s1.

What are the key properties of (2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide?

(2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 519.69 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51071369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).