4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide

C29H29ClN2O3 — CID 155566273

IUPAC4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide
SMILESCC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN2O3/c1-21(33)12-18-26(19-13-22-8-4-2-5-9-22)31-29(35)27(20-23-10-6-3-7-11-23)32-28(34)24-14-16-25(30)17-15-24/h2-12,14-18,26-27H,13,19-20H2,1H3,(H,31,35)(H,32,34)/b18-12+/t26-,27+/m1/s1
InChIKeyVEOFVKMRRKERDB-MOKQZDJKSA-N
MW489.02 g/mol
LogP4.94
Rot. Bonds11

About 4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide

4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide (PubChem CID 155566273) has the molecular formula C29H29ClN2O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide
PubChem CID155566273
Molecular FormulaC29H29ClN2O3
Molecular Weight489.02 g/mol
Exact Mass488.19
IUPAC Name4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide
SMILESCC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN2O3/c1-21(33)12-18-26(19-13-22-8-4-2-5-9-22)31-29(35)27(20-23-10-6-3-7-11-23)32-28(34)24-14-16-25(30)17-15-24/h2-12,14-18,26-27H,13,19-20H2,1H3,(H,31,35)(H,32,34)/b18-12+/t26-,27+/m1/s1
InChIKeyVEOFVKMRRKERDB-MOKQZDJKSA-N
XLogP4.94
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide (CID 155566273) is 4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide is CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide?
The InChIKey is VEOFVKMRRKERDB-MOKQZDJKSA-N. The full InChI is InChI=1S/C29H29ClN2O3/c1-21(33)12-18-26(19-13-22-8-4-2-5-9-22)31-29(35)27(20-23-10-6-3-7-11-23)32-28(34)24-14-16-25(30)17-15-24/h2-12,14-18,26-27H,13,19-20H2,1H3,(H,31,35)(H,32,34)/b18-12+/t26-,27+/m1/s1.
What are the key properties of 4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide?
4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide has a molecular weight of 489.02 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 155566273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).