[(2S)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate

C30H35F3N4O5S — CID 126556089

About [(2S)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate

[(2S)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate (PubChem CID 126556089) has the molecular formula C30H35F3N4O5S and a molecular weight of 620.69 g/mol. Its IUPAC name is [(2S)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate
• PubChem CID: 126556089
• Molecular Formula: C30H35F3N4O5S
• Molecular Weight: 620.69 g/mol
• Exact Mass: 620.23
• IUPAC Name: [(2S)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate
• SMILES: CCS(=O)(=O)c1ccc([C@@H](COC(N)=O)NC(=O)c2ccc3c(c2)nc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
• InChI: InChI=1S/C30H35F3N4O5S/c1-2-43(40,41)23-12-5-19(6-13-23)25(17-42-29(34)39)36-28(38)20-7-14-26-24(16-20)35-27(37(26)22-10-11-22)15-18-3-8-21(9-4-18)30(31,32)33/h5-7,12-14,16,18,21-22,25H,2-4,8-11,15,17H2,1H3,(H2,34,39)(H,36,38)/t18?,21?,25-/m1/s1
• InChIKey: QELDOEPETXSBRR-JBWFSBJDSA-N
• XLogP: 5.64
• TPSA: 133.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.69
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate?

The IUPAC name of [(2S)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate (CID 126556089) is [(2S)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate.

What is the SMILES notation for [(2S)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate?

The canonical SMILES for [(2S)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate is CCS(=O)(=O)c1ccc([C@@H](COC(N)=O)NC(=O)c2ccc3c(c2)nc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.

What is the InChIKey of [(2S)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate?

The InChIKey is QELDOEPETXSBRR-JBWFSBJDSA-N. The full InChI is InChI=1S/C30H35F3N4O5S/c1-2-43(40,41)23-12-5-19(6-13-23)25(17-42-29(34)39)36-28(38)20-7-14-26-24(16-20)35-27(37(26)22-10-11-22)15-18-3-8-21(9-4-18)30(31,32)33/h5-7,12-14,16,18,21-22,25H,2-4,8-11,15,17H2,1H3,(H2,34,39)(H,36,38)/t18?,21?,25-/m1/s1.

What are the key properties of [(2S)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate?

[(2S)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate has a molecular weight of 620.69 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[1-cyclopropyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carbonyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate is sourced from PubChem (CID 126556089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).