3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide

C29H27N3O4 — CID 134474976

IUPAC3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1cccc(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1
InChIInChI=1S/C29H27N3O4/c1-36-26-7-2-4-20(16-26)18-31-28(34)25-6-3-5-24(17-25)27(19-33)32-29(35)23-10-8-21(9-11-23)22-12-14-30-15-13-22/h2-17,27,33H,18-19H2,1H3,(H,31,34)(H,32,35)/t27-/m1/s1
InChIKeyPVUINLZJUHUGDP-HHHXNRCGSA-N
MW481.55 g/mol
LogP4.15
Rot. Bonds9

About 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide

3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide (PubChem CID 134474976) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide
PubChem CID134474976
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1cccc(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1
InChIInChI=1S/C29H27N3O4/c1-36-26-7-2-4-20(16-26)18-31-28(34)25-6-3-5-24(17-25)27(19-33)32-29(35)23-10-8-21(9-11-23)22-12-14-30-15-13-22/h2-17,27,33H,18-19H2,1H3,(H,31,34)(H,32,35)/t27-/m1/s1
InChIKeyPVUINLZJUHUGDP-HHHXNRCGSA-N
XLogP4.15
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide?
The IUPAC name of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide (CID 134474976) is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide is COc1cccc(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1.
What is the InChIKey of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide?
The InChIKey is PVUINLZJUHUGDP-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-36-26-7-2-4-20(16-26)18-31-28(34)25-6-3-5-24(17-25)27(19-33)32-29(35)23-10-8-21(9-11-23)22-12-14-30-15-13-22/h2-17,27,33H,18-19H2,1H3,(H,31,34)(H,32,35)/t27-/m1/s1.
What are the key properties of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide?
3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide has a molecular weight of 481.55 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(3-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 134474976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).