(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-propan-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide

C27H33ClN4O4 — CID 69379350

About (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-propan-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide

(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-propan-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide (PubChem CID 69379350) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-propan-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-propan-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide
• PubChem CID: 69379350
• Molecular Formula: C27H33ClN4O4
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.22
• IUPAC Name: (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-propan-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide
• SMILES: CC(C)OC1CCN(C(=O)CNC(=O)[C@H](Cc2ccccn2)NC(=O)C=Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C27H33ClN4O4/c1-19(2)36-23-12-15-32(16-13-23)26(34)18-30-27(35)24(17-22-5-3-4-14-29-22)31-25(33)11-8-20-6-9-21(28)10-7-20/h3-11,14,19,23-24H,12-13,15-18H2,1-2H3,(H,30,35)(H,31,33)/t24-/m0/s1
• InChIKey: VUDDPCVGPMXDAJ-DEOSSOPVSA-N
• XLogP: 3.01
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-propan-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide?

The IUPAC name of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-propan-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide (CID 69379350) is (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-propan-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-propan-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide?

The canonical SMILES for (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-propan-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide is CC(C)OC1CCN(C(=O)CNC(=O)[C@H](Cc2ccccn2)NC(=O)C=Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-propan-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide?

The InChIKey is VUDDPCVGPMXDAJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-19(2)36-23-12-15-32(16-13-23)26(34)18-30-27(35)24(17-22-5-3-4-14-29-22)31-25(33)11-8-20-6-9-21(28)10-7-20/h3-11,14,19,23-24H,12-13,15-18H2,1-2H3,(H,30,35)(H,31,33)/t24-/m0/s1.

What are the key properties of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-propan-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide?

(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-propan-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide has a molecular weight of 513.04 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-propan-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 69379350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).