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

C29H29FN2O3 — CID 155522753

IUPAC3-fluoro-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)c1cccc(F)c1
InChIInChI=1S/C29H29FN2O3/c1-21(33)15-17-26(18-16-22-9-4-2-5-10-22)31-29(35)27(19-23-11-6-3-7-12-23)32-28(34)24-13-8-14-25(30)20-24/h2-15,17,20,26-27H,16,18-19H2,1H3,(H,31,35)(H,32,34)/b17-15+/t26-,27+/m1/s1
InChIKeyIHDKKAMJYUDKHR-UQSITJFBSA-N
MW472.56 g/mol
LogP4.43
Rot. Bonds11

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

3-fluoro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide (PubChem CID 155522753) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is 3-fluoro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide
PubChem CID155522753
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Name3-fluoro-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)c1cccc(F)c1
InChIInChI=1S/C29H29FN2O3/c1-21(33)15-17-26(18-16-22-9-4-2-5-10-22)31-29(35)27(19-23-11-6-3-7-12-23)32-28(34)24-13-8-14-25(30)20-24/h2-15,17,20,26-27H,16,18-19H2,1H3,(H,31,35)(H,32,34)/b17-15+/t26-,27+/m1/s1
InChIKeyIHDKKAMJYUDKHR-UQSITJFBSA-N
XLogP4.43
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-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 3-fluoro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide (CID 155522753) is 3-fluoro-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 3-fluoro-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 3-fluoro-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)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide?
The InChIKey is IHDKKAMJYUDKHR-UQSITJFBSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-21(33)15-17-26(18-16-22-9-4-2-5-10-22)31-29(35)27(19-23-11-6-3-7-12-23)32-28(34)24-13-8-14-25(30)20-24/h2-15,17,20,26-27H,16,18-19H2,1H3,(H,31,35)(H,32,34)/b17-15+/t26-,27+/m1/s1.
What are the key properties of 3-fluoro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide?
3-fluoro-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 472.56 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-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 155522753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).