(2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide

C31H46N4O3 — CID 57224242

About (2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide

(2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide (PubChem CID 57224242) has the molecular formula C31H46N4O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
• PubChem CID: 57224242
• Molecular Formula: C31H46N4O3
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.36
• IUPAC Name: (2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
• SMILES: CC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCCC1)N(C)C
• InChI: InChI=1S/C31H46N4O3/c1-24(2)21-29(34(3)4)31(37)33-28(30(36)32-17-20-35-18-9-6-10-19-35)22-25-13-15-27(16-14-25)38-23-26-11-7-5-8-12-26/h5,7-8,11-16,24,28-29H,6,9-10,17-23H2,1-4H3,(H,32,36)(H,33,37)/t28-,29+/m0/s1
• InChIKey: KSYCSMCFFBSOBZ-URLMMPGGSA-N
• XLogP: 3.87
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide?

The IUPAC name of (2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide (CID 57224242) is (2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide.

What is the SMILES notation for (2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide?

The canonical SMILES for (2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide is CC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCCC1)N(C)C.

What is the InChIKey of (2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide?

The InChIKey is KSYCSMCFFBSOBZ-URLMMPGGSA-N. The full InChI is InChI=1S/C31H46N4O3/c1-24(2)21-29(34(3)4)31(37)33-28(30(36)32-17-20-35-18-9-6-10-19-35)22-25-13-15-27(16-14-25)38-23-26-11-7-5-8-12-26/h5,7-8,11-16,24,28-29H,6,9-10,17-23H2,1-4H3,(H,32,36)(H,33,37)/t28-,29+/m0/s1.

What are the key properties of (2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide?

(2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide has a molecular weight of 522.73 g/mol, XLogP of 3.87, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide is sourced from PubChem (CID 57224242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).