3-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid

C34H44N4O4 — CID 138545571

About 3-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid

3-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 138545571) has the molecular formula C34H44N4O4 and a molecular weight of 572.75 g/mol. Its IUPAC name is 3-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 138545571
• Molecular Formula: C34H44N4O4
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.34
• IUPAC Name: 3-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC)C(=O)NC4CCCC(C(=O)O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C34H44N4O4/c1-3-4-5-6-7-19-42-30-17-15-25(16-18-30)28-22-36-32(37-23-28)26-13-11-24(12-14-26)20-31(35-2)33(39)38-29-10-8-9-27(21-29)34(40)41/h11-18,22-23,27,29,31,35H,3-10,19-21H2,1-2H3,(H,38,39)(H,40,41)/t27?,29?,31-/m0/s1
• InChIKey: DAUJKHVSCUWBLE-BZWKOBJRSA-N
• XLogP: 6.05
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
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 3-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 3-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid (CID 138545571) is 3-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 3-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC)C(=O)NC4CCCC(C(=O)O)C4)cc3)nc2)cc1.

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

The InChIKey is DAUJKHVSCUWBLE-BZWKOBJRSA-N. The full InChI is InChI=1S/C34H44N4O4/c1-3-4-5-6-7-19-42-30-17-15-25(16-18-30)28-22-36-32(37-23-28)26-13-11-24(12-14-26)20-31(35-2)33(39)38-29-10-8-9-27(21-29)34(40)41/h11-18,22-23,27,29,31,35H,3-10,19-21H2,1-2H3,(H,38,39)(H,40,41)/t27?,29?,31-/m0/s1.

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

3-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 572.75 g/mol, XLogP of 6.05, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138545571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).