(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid

C31H33Cl2N3O6 — CID 10304424

About (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid

(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid (PubChem CID 10304424) has the molecular formula C31H33Cl2N3O6 and a molecular weight of 614.53 g/mol. Its IUPAC name is (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
• PubChem CID: 10304424
• Molecular Formula: C31H33Cl2N3O6
• Molecular Weight: 614.53 g/mol
• Exact Mass: 613.17
• IUPAC Name: (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
• SMILES: COc1ccc(NNC(=O)C2CCC(C(=O)N[C@@H](Cc3ccc(OCc4c(Cl)cccc4Cl)cc3)C(=O)O)CC2)cc1
• InChI: InChI=1S/C31H33Cl2N3O6/c1-41-23-15-11-22(12-16-23)35-36-30(38)21-9-7-20(8-10-21)29(37)34-28(31(39)40)17-19-5-13-24(14-6-19)42-18-25-26(32)3-2-4-27(25)33/h2-6,11-16,20-21,28,35H,7-10,17-18H2,1H3,(H,34,37)(H,36,38)(H,39,40)/t20?,21?,28-/m0/s1
• InChIKey: XZFNEHTYJFOBQA-ZAFMFWTISA-N
• XLogP: 5.64
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid (CID 10304424) is (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid is COc1ccc(NNC(=O)C2CCC(C(=O)N[C@@H](Cc3ccc(OCc4c(Cl)cccc4Cl)cc3)C(=O)O)CC2)cc1.

What is the InChIKey of (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid?

The InChIKey is XZFNEHTYJFOBQA-ZAFMFWTISA-N. The full InChI is InChI=1S/C31H33Cl2N3O6/c1-41-23-15-11-22(12-16-23)35-36-30(38)21-9-7-20(8-10-21)29(37)34-28(31(39)40)17-19-5-13-24(14-6-19)42-18-25-26(32)3-2-4-27(25)33/h2-6,11-16,20-21,28,35H,7-10,17-18H2,1H3,(H,34,37)(H,36,38)(H,39,40)/t20?,21?,28-/m0/s1.

What are the key properties of (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid?

(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid has a molecular weight of 614.53 g/mol, XLogP of 5.64, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 10304424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).