(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide

C34H34Cl2N2O3 — CID 100662131

About (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide (PubChem CID 100662131) has the molecular formula C34H34Cl2N2O3 and a molecular weight of 589.56 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
• PubChem CID: 100662131
• Molecular Formula: C34H34Cl2N2O3
• Molecular Weight: 589.56 g/mol
• Exact Mass: 588.19
• IUPAC Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12
• InChI: InChI=1S/C34H34Cl2N2O3/c35-29-18-10-19-30(36)28(29)22-38(33(39)23-41-32-20-9-14-25-13-7-8-17-27(25)32)31(21-24-11-3-1-4-12-24)34(40)37-26-15-5-2-6-16-26/h1,3-4,7-14,17-20,26,31H,2,5-6,15-16,21-23H2,(H,37,40)/t31-/m0/s1
• InChIKey: DLABSTVZTMMKNX-HKBQPEDESA-N
• XLogP: 7.61
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.56
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide (CID 100662131) is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc2ccccc12.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?

The InChIKey is DLABSTVZTMMKNX-HKBQPEDESA-N. The full InChI is InChI=1S/C34H34Cl2N2O3/c35-29-18-10-19-30(36)28(29)22-38(33(39)23-41-32-20-9-14-25-13-7-8-17-27(25)32)31(21-24-11-3-1-4-12-24)34(40)37-26-15-5-2-6-16-26/h1,3-4,7-14,17-20,26,31H,2,5-6,15-16,21-23H2,(H,37,40)/t31-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide has a molecular weight of 589.56 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 100662131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).