(2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H33Cl3N2O2 — CID 100655675

About (2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100655675) has the molecular formula C31H33Cl3N2O2 and a molecular weight of 571.98 g/mol. Its IUPAC name is (2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100655675
• Molecular Formula: C31H33Cl3N2O2
• Molecular Weight: 571.98 g/mol
• Exact Mass: 570.16
• IUPAC Name: (2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C31H33Cl3N2O2/c32-26-14-8-7-11-24(26)16-18-30(37)36(21-23-15-17-27(33)28(34)19-23)29(20-22-9-3-1-4-10-22)31(38)35-25-12-5-2-6-13-25/h1,3-4,7-11,14-15,17,19,25,29H,2,5-6,12-13,16,18,20-21H2,(H,35,38)/t29-/m1/s1
• InChIKey: JAOUIKYELAUZHE-GDLZYMKVSA-N
• XLogP: 7.67
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.98
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100655675) is (2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1Cl.

What is the InChIKey of (2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is JAOUIKYELAUZHE-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H33Cl3N2O2/c32-26-14-8-7-11-24(26)16-18-30(37)36(21-23-15-17-27(33)28(34)19-23)29(20-22-9-3-1-4-10-22)31(38)35-25-12-5-2-6-13-25/h1,3-4,7-11,14-15,17,19,25,29H,2,5-6,12-13,16,18,20-21H2,(H,35,38)/t29-/m1/s1.

What are the key properties of (2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 571.98 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100655675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).