cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate

C27H31ClN2O4 — CID 69241760

About cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate

cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate (PubChem CID 69241760) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate
• PubChem CID: 69241760
• Molecular Formula: C27H31ClN2O4
• Molecular Weight: 483.01 g/mol
• Exact Mass: 482.20
• IUPAC Name: cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate
• SMILES: COC(=O)[C@@H]1CCC[C@@H]1C(=O)c1ccc(C2CCC(NC(=O)Nc3cccc(Cl)c3)CC2)cc1
• InChI: InChI=1S/C27H31ClN2O4/c1-34-26(32)24-7-3-6-23(24)25(31)19-10-8-17(9-11-19)18-12-14-21(15-13-18)29-27(33)30-22-5-2-4-20(28)16-22/h2,4-5,8-11,16,18,21,23-24H,3,6-7,12-15H2,1H3,(H2,29,30,33)/t18?,21?,23-,24+/m0/s1
• InChIKey: SANRCXOERAHRIA-NWOKVLSISA-N
• XLogP: 5.96
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.01
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate?

The IUPAC name of cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate (CID 69241760) is cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate.

What is the SMILES notation for cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate?

The canonical SMILES for cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@@H]1C(=O)c1ccc(C2CCC(NC(=O)Nc3cccc(Cl)c3)CC2)cc1.

What is the InChIKey of cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate?

The InChIKey is SANRCXOERAHRIA-NWOKVLSISA-N. The full InChI is InChI=1S/C27H31ClN2O4/c1-34-26(32)24-7-3-6-23(24)25(31)19-10-8-17(9-11-19)18-12-14-21(15-13-18)29-27(33)30-22-5-2-4-20(28)16-22/h2,4-5,8-11,16,18,21,23-24H,3,6-7,12-15H2,1H3,(H2,29,30,33)/t18?,21?,23-,24+/m0/s1.

What are the key properties of cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate?

cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate has a molecular weight of 483.01 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 69241760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).