[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate

C38H48F3N5O7S2 — CID 66871670

About [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate

[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 66871670) has the molecular formula C38H48F3N5O7S2 and a molecular weight of 807.96 g/mol. Its IUPAC name is [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 66871670
• Molecular Formula: C38H48F3N5O7S2
• Molecular Weight: 807.96 g/mol
• Exact Mass: 807.29
• IUPAC Name: [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
• SMILES: C=CCCCCN(C)C(=O)C1CC(OC(=O)Nc2cc(C(F)(F)F)ccc2-c2nc(C(C)(C)C)cs2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C
• InChI: InChI=1S/C38H48F3N5O7S2/c1-7-9-10-11-16-46(6)33(48)28-19-24(18-27(28)31(47)44-37(20-22(37)8-2)34(49)45-55(51,52)25-13-14-25)53-35(50)42-29-17-23(38(39,40)41)12-15-26(29)32-43-30(21-54-32)36(3,4)5/h7-8,12,15,17,21-22,24-25,27-28H,1-2,9-11,13-14,16,18-20H2,3-6H3,(H,42,50)(H,44,47)(H,45,49)
• InChIKey: UPPBYBVUTFYWNP-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 163.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.96
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate (CID 66871670) is [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate is C=CCCCCN(C)C(=O)C1CC(OC(=O)Nc2cc(C(F)(F)F)ccc2-c2nc(C(C)(C)C)cs2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C.

What is the InChIKey of [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate?

The InChIKey is UPPBYBVUTFYWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48F3N5O7S2/c1-7-9-10-11-16-46(6)33(48)28-19-24(18-27(28)31(47)44-37(20-22(37)8-2)34(49)45-55(51,52)25-13-14-25)53-35(50)42-29-17-23(38(39,40)41)12-15-26(29)32-43-30(21-54-32)36(3,4)5/h7-8,12,15,17,21-22,24-25,27-28H,1-2,9-11,13-14,16,18-20H2,3-6H3,(H,42,50)(H,44,47)(H,45,49).

What are the key properties of [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate?

[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 807.96 g/mol, XLogP of 6.55, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 66871670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).