(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide

C29H38Cl2N2O4 — CID 100505851

About (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide (PubChem CID 100505851) has the molecular formula C29H38Cl2N2O4 and a molecular weight of 549.54 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
• PubChem CID: 100505851
• Molecular Formula: C29H38Cl2N2O4
• Molecular Weight: 549.54 g/mol
• Exact Mass: 548.22
• IUPAC Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
• SMILES: CCOc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1OCC
• InChI: InChI=1S/C29H38Cl2N2O4/c1-4-36-26-16-14-21(18-27(26)37-5-2)15-17-28(34)33(19-23-24(30)12-9-13-25(23)31)20(3)29(35)32-22-10-7-6-8-11-22/h9,12-14,16,18,20,22H,4-8,10-11,15,17,19H2,1-3H3,(H,32,35)/t20-/m0/s1
• InChIKey: FWBFXVPDDGJKLZ-FQEVSTJZSA-N
• XLogP: 6.59
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide (CID 100505851) is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide is CCOc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1OCC.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide?

The InChIKey is FWBFXVPDDGJKLZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H38Cl2N2O4/c1-4-36-26-16-14-21(18-27(26)37-5-2)15-17-28(34)33(19-23-24(30)12-9-13-25(23)31)20(3)29(35)32-22-10-7-6-8-11-22/h9,12-14,16,18,20,22H,4-8,10-11,15,17,19H2,1-3H3,(H,32,35)/t20-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide?

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide has a molecular weight of 549.54 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide is sourced from PubChem (CID 100505851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).