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

C28H36Cl2N2O2 — CID 100505953

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

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide (PubChem CID 100505953) has the molecular formula C28H36Cl2N2O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
• PubChem CID: 100505953
• Molecular Formula: C28H36Cl2N2O2
• Molecular Weight: 503.51 g/mol
• Exact Mass: 502.22
• IUPAC Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
• SMILES: CC(C)c1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C28H36Cl2N2O2/c1-19(2)22-15-12-21(13-16-22)14-17-27(33)32(18-24-25(29)10-7-11-26(24)30)20(3)28(34)31-23-8-5-4-6-9-23/h7,10-13,15-16,19-20,23H,4-6,8-9,14,17-18H2,1-3H3,(H,31,34)/t20-/m0/s1
• InChIKey: FAWKYJCYABYXDU-FQEVSTJZSA-N
• XLogP: 6.92
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide (CID 100505953) is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide.

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

The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide is CC(C)c1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)cc1.

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

The InChIKey is FAWKYJCYABYXDU-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H36Cl2N2O2/c1-19(2)22-15-12-21(13-16-22)14-17-27(33)32(18-24-25(29)10-7-11-26(24)30)20(3)28(34)31-23-8-5-4-6-9-23/h7,10-13,15-16,19-20,23H,4-6,8-9,14,17-18H2,1-3H3,(H,31,34)/t20-/m0/s1.

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

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide has a molecular weight of 503.51 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide is sourced from PubChem (CID 100505953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).