1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide

C31H36N4O3 — CID 155085021

About 1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide

1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide (PubChem CID 155085021) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide
• PubChem CID: 155085021
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: 1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide
• SMILES: CC(C)CCCCc1ccc(-c2cnc(-c3ccc(C[C@H](C)C(=O)N4CC(C(=O)N=O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C31H36N4O3/c1-21(2)6-4-5-7-23-8-12-25(13-9-23)27-17-32-29(33-18-27)26-14-10-24(11-15-26)16-22(3)31(37)35-19-28(20-35)30(36)34-38/h8-15,17-18,21-22,28H,4-7,16,19-20H2,1-3H3/t22-/m0/s1
• InChIKey: INWGLNZEXRRFIA-QFIPXVFZSA-N
• XLogP: 6.11
• TPSA: 92.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide?

The IUPAC name of 1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide (CID 155085021) is 1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide.

What is the SMILES notation for 1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide?

The canonical SMILES for 1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide is CC(C)CCCCc1ccc(-c2cnc(-c3ccc(C[C@H](C)C(=O)N4CC(C(=O)N=O)C4)cc3)nc2)cc1.

What is the InChIKey of 1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide?

The InChIKey is INWGLNZEXRRFIA-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-21(2)6-4-5-7-23-8-12-25(13-9-23)27-17-32-29(33-18-27)26-14-10-24(11-15-26)16-22(3)31(37)35-19-28(20-35)30(36)34-38/h8-15,17-18,21-22,28H,4-7,16,19-20H2,1-3H3/t22-/m0/s1.

What are the key properties of 1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide?

1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide has a molecular weight of 512.65 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide is sourced from PubChem (CID 155085021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).