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

C35H42F3N5O7S2 — CID 66870993

IUPAC[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
SMILESC=CCCCCN(C)C(=O)C1CC(OC(=O)Nc2cc(C(F)(F)F)ccc2-c2nc(C)cs2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C
InChIInChI=1S/C35H42F3N5O7S2/c1-5-7-8-9-14-43(4)31(45)27-17-23(16-26(27)29(44)41-34(18-21(34)6-2)32(46)42-52(48,49)24-11-12-24)50-33(47)40-28-15-22(35(36,37)38)10-13-25(28)30-39-20(3)19-51-30/h5-6,10,13,15,19,21,23-24,26-27H,1-2,7-9,11-12,14,16-18H2,3-4H3,(H,40,47)(H,41,44)(H,42,46)
InChIKeySAVIZUILBQINML-UHFFFAOYSA-N
MW765.88 g/mol
LogP5.56
Rot. Bonds15

About [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-methyl-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-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 66870993) has the molecular formula C35H42F3N5O7S2 and a molecular weight of 765.88 g/mol. Its IUPAC name is [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-methyl-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-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
PubChem CID66870993
Molecular FormulaC35H42F3N5O7S2
Molecular Weight765.88 g/mol
Exact Mass765.25
IUPAC Name[3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
SMILESC=CCCCCN(C)C(=O)C1CC(OC(=O)Nc2cc(C(F)(F)F)ccc2-c2nc(C)cs2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C
InChIInChI=1S/C35H42F3N5O7S2/c1-5-7-8-9-14-43(4)31(45)27-17-23(16-26(27)29(44)41-34(18-21(34)6-2)32(46)42-52(48,49)24-11-12-24)50-33(47)40-28-15-22(35(36,37)38)10-13-25(28)30-39-20(3)19-51-30/h5-6,10,13,15,19,21,23-24,26-27H,1-2,7-9,11-12,14,16-18H2,3-4H3,(H,40,47)(H,41,44)(H,42,46)
InChIKeySAVIZUILBQINML-UHFFFAOYSA-N
XLogP5.56
TPSA163.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.88
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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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-methyl-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-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate (CID 66870993) is [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-methyl-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-methyl-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-methyl-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)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-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is SAVIZUILBQINML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N5O7S2/c1-5-7-8-9-14-43(4)31(45)27-17-23(16-26(27)29(44)41-34(18-21(34)6-2)32(46)42-52(48,49)24-11-12-24)50-33(47)40-28-15-22(35(36,37)38)10-13-25(28)30-39-20(3)19-51-30/h5-6,10,13,15,19,21,23-24,26-27H,1-2,7-9,11-12,14,16-18H2,3-4H3,(H,40,47)(H,41,44)(H,42,46).
What are the key properties of [3-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(4-methyl-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-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 765.88 g/mol, XLogP of 5.56, 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-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 66870993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).