1-[(2S)-2-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

C40H47N5O5 — CID 121406867

About 1-[(2S)-2-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

1-[(2S)-2-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 121406867) has the molecular formula C40H47N5O5 and a molecular weight of 677.85 g/mol. Its IUPAC name is 1-[(2S)-2-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 121406867
• Molecular Formula: C40H47N5O5
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.36
• IUPAC Name: 1-[(2S)-2-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)nc4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C40H47N5O5/c1-5-6-7-8-9-20-50-33-17-14-28(15-18-33)31-23-42-36(43-24-31)29-12-10-27(11-13-29)21-34(38(47)45-25-32(26-45)39(48)49)44-37(46)30-16-19-35(41-22-30)40(2,3)4/h10-19,22-24,32,34H,5-9,20-21,25-26H2,1-4H3,(H,44,46)(H,48,49)/t34-/m0/s1
• InChIKey: PRKCBLOPHJMVIX-UMSFTDKQSA-N
• XLogP: 6.74
• TPSA: 134.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	6.74
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-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[(2S)-2-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 121406867) is 1-[(2S)-2-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[(2S)-2-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[(2S)-2-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)nc4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)cc1.

What is the InChIKey of 1-[(2S)-2-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The InChIKey is PRKCBLOPHJMVIX-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H47N5O5/c1-5-6-7-8-9-20-50-33-17-14-28(15-18-33)31-23-42-36(43-24-31)29-12-10-27(11-13-29)21-34(38(47)45-25-32(26-45)39(48)49)44-37(46)30-16-19-35(41-22-30)40(2,3)4/h10-19,22-24,32,34H,5-9,20-21,25-26H2,1-4H3,(H,44,46)(H,48,49)/t34-/m0/s1.

What are the key properties of 1-[(2S)-2-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

1-[(2S)-2-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 677.85 g/mol, XLogP of 6.74, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(6-tert-butylpyridine-3-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 121406867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).