1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

C38H42N4O6 — CID 121406997

About 1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 121406997) has the molecular formula C38H42N4O6 and a molecular weight of 650.78 g/mol. Its IUPAC name is 1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 121406997
• Molecular Formula: C38H42N4O6
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.31
• IUPAC Name: 1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• SMILES: CCOc1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OCCCC(C)C)cc4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)cc1
• InChI: InChI=1S/C38H42N4O6/c1-4-47-32-17-13-29(14-18-32)36(43)41-34(37(44)42-23-31(24-42)38(45)46)20-26-7-9-28(10-8-26)35-39-21-30(22-40-35)27-11-15-33(16-12-27)48-19-5-6-25(2)3/h7-18,21-22,25,31,34H,4-6,19-20,23-24H2,1-3H3,(H,41,43)(H,45,46)/t34-/m0/s1
• InChIKey: UMIBXZIBOPLUGA-UMSFTDKQSA-N
• XLogP: 5.91
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 121406997) is 1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CCOc1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OCCCC(C)C)cc4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)cc1.

What is the InChIKey of 1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The InChIKey is UMIBXZIBOPLUGA-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H42N4O6/c1-4-47-32-17-13-29(14-18-32)36(43)41-34(37(44)42-23-31(24-42)38(45)46)20-26-7-9-28(10-8-26)35-39-21-30(22-40-35)27-11-15-33(16-12-27)48-19-5-6-25(2)3/h7-18,21-22,25,31,34H,4-6,19-20,23-24H2,1-3H3,(H,41,43)(H,45,46)/t34-/m0/s1.

What are the key properties of 1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 650.78 g/mol, XLogP of 5.91, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 121406997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).