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

C31H31N3O5 — CID 134474965

IUPAC3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide
SMILESCOCCOc1cccc(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1
InChIInChI=1S/C31H31N3O5/c1-38-16-17-39-28-7-2-4-22(18-28)20-33-30(36)27-6-3-5-26(19-27)29(21-35)34-31(37)25-10-8-23(9-11-25)24-12-14-32-15-13-24/h2-15,18-19,29,35H,16-17,20-21H2,1H3,(H,33,36)(H,34,37)/t29-/m1/s1
InChIKeyHTDAYEIGNBRXJK-GDLZYMKVSA-N
MW525.61 g/mol
LogP4.17
Rot. Bonds12

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

3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide (PubChem CID 134474965) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide
PubChem CID134474965
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide
SMILESCOCCOc1cccc(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1
InChIInChI=1S/C31H31N3O5/c1-38-16-17-39-28-7-2-4-22(18-28)20-33-30(36)27-6-3-5-26(19-27)29(21-35)34-31(37)25-10-8-23(9-11-25)24-12-14-32-15-13-24/h2-15,18-19,29,35H,16-17,20-21H2,1H3,(H,33,36)(H,34,37)/t29-/m1/s1
InChIKeyHTDAYEIGNBRXJK-GDLZYMKVSA-N
XLogP4.17
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(2-methoxyethoxy)phenyl]methyl]benzamide?
The IUPAC name of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide (CID 134474965) is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide is COCCOc1cccc(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-(2-methoxyethoxy)phenyl]methyl]benzamide?
The InChIKey is HTDAYEIGNBRXJK-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-38-16-17-39-28-7-2-4-22(18-28)20-33-30(36)27-6-3-5-26(19-27)29(21-35)34-31(37)25-10-8-23(9-11-25)24-12-14-32-15-13-24/h2-15,18-19,29,35H,16-17,20-21H2,1H3,(H,33,36)(H,34,37)/t29-/m1/s1.
What are the key properties of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide?
3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide has a molecular weight of 525.61 g/mol, XLogP of 4.17, 12 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2-methoxyethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 134474965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).