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

C30H36N4O3 — CID 134475008

IUPAC3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCC(C)N1CCC(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1
InChIInChI=1S/C30H36N4O3/c1-21(2)34-16-12-22(13-17-34)19-32-29(36)27-5-3-4-26(18-27)28(20-35)33-30(37)25-8-6-23(7-9-25)24-10-14-31-15-11-24/h3-11,14-15,18,21-22,28,35H,12-13,16-17,19-20H2,1-2H3,(H,32,36)(H,33,37)/t28-/m1/s1
InChIKeyBDUGISZAIJDYLJ-MUUNZHRXSA-N
MW500.64 g/mol
LogP4.06
Rot. Bonds9

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

3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 134475008) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide
PubChem CID134475008
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCC(C)N1CCC(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1
InChIInChI=1S/C30H36N4O3/c1-21(2)34-16-12-22(13-17-34)19-32-29(36)27-5-3-4-26(18-27)28(20-35)33-30(37)25-8-6-23(7-9-25)24-10-14-31-15-11-24/h3-11,14-15,18,21-22,28,35H,12-13,16-17,19-20H2,1-2H3,(H,32,36)(H,33,37)/t28-/m1/s1
InChIKeyBDUGISZAIJDYLJ-MUUNZHRXSA-N
XLogP4.06
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.06
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-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide (CID 134475008) is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide is CC(C)N1CCC(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1.
What is the InChIKey of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is BDUGISZAIJDYLJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-21(2)34-16-12-22(13-17-34)19-32-29(36)27-5-3-4-26(18-27)28(20-35)33-30(37)25-8-6-23(7-9-25)24-10-14-31-15-11-24/h3-11,14-15,18,21-22,28,35H,12-13,16-17,19-20H2,1-2H3,(H,32,36)(H,33,37)/t28-/m1/s1.
What are the key properties of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide?
3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 500.64 g/mol, XLogP of 4.06, 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-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 134475008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).