N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide

C31H30N4O3 — CID 163980221

About N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide

N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide (PubChem CID 163980221) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide
• PubChem CID: 163980221
• Molecular Formula: C31H30N4O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.23
• IUPAC Name: N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide
• SMILES: CC(=O)CCNC(=O)[C@H](Cc1ccc(-c2ncc(-c3ccc(C)cc3)cn2)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C31H30N4O3/c1-21-8-12-24(13-9-21)27-19-33-29(34-20-27)25-14-10-23(11-15-25)18-28(31(38)32-17-16-22(2)36)35-30(37)26-6-4-3-5-7-26/h3-15,19-20,28H,16-18H2,1-2H3,(H,32,38)(H,35,37)/t28-/m0/s1
• InChIKey: SXSJVDCXFTUBRE-NDEPHWFRSA-N
• XLogP: 4.56
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide?

The IUPAC name of N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide (CID 163980221) is N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide is CC(=O)CCNC(=O)[C@H](Cc1ccc(-c2ncc(-c3ccc(C)cc3)cn2)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide?

The InChIKey is SXSJVDCXFTUBRE-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-21-8-12-24(13-9-21)27-19-33-29(34-20-27)25-14-10-23(11-15-25)18-28(31(38)32-17-16-22(2)36)35-30(37)26-6-4-3-5-7-26/h3-15,19-20,28H,16-18H2,1-2H3,(H,32,38)(H,35,37)/t28-/m0/s1.

What are the key properties of N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide?

N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide has a molecular weight of 506.61 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide is sourced from PubChem (CID 163980221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).