(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-(4-pyridin-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide

C29H30ClN5O4 — CID 69380044

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

(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-(4-pyridin-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide (PubChem CID 69380044) has the molecular formula C29H30ClN5O4 and a molecular weight of 548.04 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-(4-pyridin-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-(4-pyridin-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide
• PubChem CID: 69380044
• Molecular Formula: C29H30ClN5O4
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.20
• IUPAC Name: (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-(4-pyridin-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide
• SMILES: O=C(/C=C/c1ccc(Cl)cc1)N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2ccccn2)CC1
• InChI: InChI=1S/C29H30ClN5O4/c30-22-10-7-21(8-11-22)9-12-26(36)34-25(19-23-5-1-3-15-31-23)29(38)33-20-28(37)35-17-13-24(14-18-35)39-27-6-2-4-16-32-27/h1-12,15-16,24-25H,13-14,17-20H2,(H,33,38)(H,34,36)/b12-9+/t25-/m0/s1
• InChIKey: SANWWZRPEUSXTM-OPATVPMHSA-N
• XLogP: 3.06
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-(4-pyridin-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide (CID 69380044) is (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-(4-pyridin-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-(4-pyridin-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide is O=C(/C=C/c1ccc(Cl)cc1)N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2ccccn2)CC1.

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

The InChIKey is SANWWZRPEUSXTM-OPATVPMHSA-N. The full InChI is InChI=1S/C29H30ClN5O4/c30-22-10-7-21(8-11-22)9-12-26(36)34-25(19-23-5-1-3-15-31-23)29(38)33-20-28(37)35-17-13-24(14-18-35)39-27-6-2-4-16-32-27/h1-12,15-16,24-25H,13-14,17-20H2,(H,33,38)(H,34,36)/b12-9+/t25-/m0/s1.

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

(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-(4-pyridin-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide has a molecular weight of 548.04 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-(4-pyridin-2-yloxypiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 69380044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).