2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide

C31H31N3O2 — CID 11059860

IUPAC2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESC[C@H](CC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1ccccc1
InChIInChI=1S/C31H31N3O2/c1-23(24-11-3-2-4-12-24)21-30(35)34-22-25-13-5-6-15-27(25)28-16-7-8-17-29(28)31(36)33-20-18-26-14-9-10-19-32-26/h2-17,19,23H,18,20-22H2,1H3,(H,33,36)(H,34,35)/t23-/m1/s1
InChIKeyBXOMSSZQDYWGJB-HSZRJFAPSA-N
MW477.61 g/mol
LogP5.53
Rot. Bonds10

About 2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide

2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 11059860) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID11059860
Molecular FormulaC31H31N3O2
Molecular Weight477.61 g/mol
Exact Mass477.24
IUPAC Name2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESC[C@H](CC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1ccccc1
InChIInChI=1S/C31H31N3O2/c1-23(24-11-3-2-4-12-24)21-30(35)34-22-25-13-5-6-15-27(25)28-16-7-8-17-29(28)31(36)33-20-18-26-14-9-10-19-32-26/h2-17,19,23H,18,20-22H2,1H3,(H,33,36)(H,34,35)/t23-/m1/s1
InChIKeyBXOMSSZQDYWGJB-HSZRJFAPSA-N
XLogP5.53
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide (CID 11059860) is 2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide is C[C@H](CC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1ccccc1.
What is the InChIKey of 2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is BXOMSSZQDYWGJB-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-23(24-11-3-2-4-12-24)21-30(35)34-22-25-13-5-6-15-27(25)28-16-7-8-17-29(28)31(36)33-20-18-26-14-9-10-19-32-26/h2-17,19,23H,18,20-22H2,1H3,(H,33,36)(H,34,35)/t23-/m1/s1.
What are the key properties of 2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide?
2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 477.61 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(3R)-3-phenylbutanoyl]amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 11059860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).