(2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxy-3-methylphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide

C32H41N5O4 — CID 118798985

About (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxy-3-methylphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide

(2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxy-3-methylphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 118798985) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxy-3-methylphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxy-3-methylphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
• PubChem CID: 118798985
• Molecular Formula: C32H41N5O4
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.32
• IUPAC Name: (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxy-3-methylphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
• SMILES: CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)c(C)c2)NC(=O)[C@@H](N)Cc2cnc[nH]2)CC1
• InChI: InChI=1S/C32H41N5O4/c1-4-8-29(38)32(24-9-6-5-7-10-24)13-15-37(16-14-32)31(40)27(18-23-11-12-28(41-3)22(2)17-23)36-30(39)26(33)19-25-20-34-21-35-25/h5-7,9-12,17,20-21,26-27H,4,8,13-16,18-19,33H2,1-3H3,(H,34,35)(H,36,39)/t26-,27+/m0/s1
• InChIKey: SPHDWBPXAMFBHY-RRPNLBNLSA-N
• XLogP: 3.25
• TPSA: 130.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxy-3-methylphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

The IUPAC name of (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxy-3-methylphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide (CID 118798985) is (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxy-3-methylphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxy-3-methylphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

The canonical SMILES for (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxy-3-methylphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide is CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)c(C)c2)NC(=O)[C@@H](N)Cc2cnc[nH]2)CC1.

What is the InChIKey of (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxy-3-methylphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

The InChIKey is SPHDWBPXAMFBHY-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-4-8-29(38)32(24-9-6-5-7-10-24)13-15-37(16-14-32)31(40)27(18-23-11-12-28(41-3)22(2)17-23)36-30(39)26(33)19-25-20-34-21-35-25/h5-7,9-12,17,20-21,26-27H,4,8,13-16,18-19,33H2,1-3H3,(H,34,35)(H,36,39)/t26-,27+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxy-3-methylphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

(2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxy-3-methylphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 559.71 g/mol, XLogP of 3.25, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxy-3-methylphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 118798985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).