1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid

C41H46N4O5 — CID 123569169

About 1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid

1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 123569169) has the molecular formula C41H46N4O5 and a molecular weight of 674.84 g/mol. Its IUPAC name is 1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 123569169
• Molecular Formula: C41H46N4O5
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.35
• IUPAC Name: 1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C5CC5)cc4)C(=O)N4CCC(C(=O)O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C41H46N4O5/c1-2-3-4-5-6-23-50-36-19-17-31(18-20-36)35-25-42-38(43-26-35)32-9-7-28(8-10-32)24-37(40(47)45-22-21-34(27-45)41(48)49)44-39(46)33-15-13-30(14-16-33)29-11-12-29/h7-10,13-20,25-26,29,34,37H,2-6,11-12,21-24,27H2,1H3,(H,44,46)(H,48,49)
• InChIKey: NTMMJBPYPCWRGV-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid (CID 123569169) is 1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C5CC5)cc4)C(=O)N4CCC(C(=O)O)C4)cc3)nc2)cc1.

What is the InChIKey of 1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid?

The InChIKey is NTMMJBPYPCWRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N4O5/c1-2-3-4-5-6-23-50-36-19-17-31(18-20-36)35-25-42-38(43-26-35)32-9-7-28(8-10-32)24-37(40(47)45-22-21-34(27-45)41(48)49)44-39(46)33-15-13-30(14-16-33)29-11-12-29/h7-10,13-20,25-26,29,34,37H,2-6,11-12,21-24,27H2,1H3,(H,44,46)(H,48,49).

What are the key properties of 1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid?

1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 674.84 g/mol, XLogP of 7.31, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 123569169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).