3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen

C31H34Cl2N2O5 — CID 158017160

About 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen (PubChem CID 158017160) has the molecular formula C31H34Cl2N2O5 and a molecular weight of 585.53 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen
• PubChem CID: 158017160
• Molecular Formula: C31H34Cl2N2O5
• Molecular Weight: 585.53 g/mol
• Exact Mass: 584.18
• IUPAC Name: 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen
• SMILES: COc1ccc(CC2(C(=O)NC(Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)O)CCCCC2)cc1.[H][H]
• InChI: InChI=1S/C31H32Cl2N2O5.H2/c1-40-23-14-10-21(11-15-23)19-31(16-3-2-4-17-31)30(39)35-26(29(37)38)18-20-8-12-22(13-9-20)34-28(36)27-24(32)6-5-7-25(27)33;/h5-15,26H,2-4,16-19H2,1H3,(H,34,36)(H,35,39)(H,37,38);1H
• InChIKey: FFPNUUWIJOUGII-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen?

The IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen (CID 158017160) is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen.

What is the SMILES notation for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen?

The canonical SMILES for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen is COc1ccc(CC2(C(=O)NC(Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)O)CCCCC2)cc1.[H][H].

What is the InChIKey of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen?

The InChIKey is FFPNUUWIJOUGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N2O5.H2/c1-40-23-14-10-21(11-15-23)19-31(16-3-2-4-17-31)30(39)35-26(29(37)38)18-20-8-12-22(13-9-20)34-28(36)27-24(32)6-5-7-25(27)33;/h5-15,26H,2-4,16-19H2,1H3,(H,34,36)(H,35,39)(H,37,38);1H.

What are the key properties of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen?

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen has a molecular weight of 585.53 g/mol, XLogP of 6.81, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen is sourced from PubChem (CID 158017160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).