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

C37H46F3N5O7S2 — CID 66871064

About [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 66871064) has the molecular formula C37H46F3N5O7S2 and a molecular weight of 793.93 g/mol. Its IUPAC name is [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 66871064
• Molecular Formula: C37H46F3N5O7S2
• Molecular Weight: 793.93 g/mol
• Exact Mass: 793.28
• IUPAC Name: [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-propan-2-yl-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)cs2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C
• InChI: InChI=1S/C37H46F3N5O7S2/c1-6-8-9-10-15-45(5)33(47)28-18-24(17-27(28)31(46)43-36(19-22(36)7-2)34(48)44-54(50,51)25-12-13-25)52-35(49)42-29-16-23(37(38,39)40)11-14-26(29)32-41-30(20-53-32)21(3)4/h6-7,11,14,16,20-22,24-25,27-28H,1-2,8-10,12-13,15,17-19H2,3-5H3,(H,42,49)(H,43,46)(H,44,48)
• InChIKey: AGBQQFAUTIMANZ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 163.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.93
LogP ≤ 5	6.38
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-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate (CID 66871064) is [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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)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-propan-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate?

The InChIKey is AGBQQFAUTIMANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F3N5O7S2/c1-6-8-9-10-15-45(5)33(47)28-18-24(17-27(28)31(46)43-36(19-22(36)7-2)34(48)44-54(50,51)25-12-13-25)52-35(49)42-29-16-23(37(38,39)40)11-14-26(29)32-41-30(20-53-32)21(3)4/h6-7,11,14,16,20-22,24-25,27-28H,1-2,8-10,12-13,15,17-19H2,3-5H3,(H,42,49)(H,43,46)(H,44,48).

What are the key properties of [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 793.93 g/mol, XLogP of 6.38, 16 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-propan-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 66871064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).