tert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate

C29H35F2N5O4S — CID 126737501

IUPACtert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(C(=O)NC4CCCCC4)ccc32)C1
InChIInChI=1S/C29H35F2N5O4S/c1-29(2,3)40-28(39)33-18-14-19(15-18)36-21-10-9-16(25(37)32-17-7-5-4-6-8-17)13-20(21)34-27(36)35-26(38)23-12-11-22(41-23)24(30)31/h9-13,17-19,24H,4-8,14-15H2,1-3H3,(H,32,37)(H,33,39)(H,34,35,38)
InChIKeyUARILSIJUDCFSF-UHFFFAOYSA-N
MW587.69 g/mol
LogP6.58
Rot. Bonds7

About tert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate

tert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate (PubChem CID 126737501) has the molecular formula C29H35F2N5O4S and a molecular weight of 587.69 g/mol. Its IUPAC name is tert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate
PubChem CID126737501
Molecular FormulaC29H35F2N5O4S
Molecular Weight587.69 g/mol
Exact Mass587.24
IUPAC Nametert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(C(=O)NC4CCCCC4)ccc32)C1
InChIInChI=1S/C29H35F2N5O4S/c1-29(2,3)40-28(39)33-18-14-19(15-18)36-21-10-9-16(25(37)32-17-7-5-4-6-8-17)13-20(21)34-27(36)35-26(38)23-12-11-22(41-23)24(30)31/h9-13,17-19,24H,4-8,14-15H2,1-3H3,(H,32,37)(H,33,39)(H,34,35,38)
InChIKeyUARILSIJUDCFSF-UHFFFAOYSA-N
XLogP6.58
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate (CID 126737501) is tert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(C(=O)NC4CCCCC4)ccc32)C1.
What is the InChIKey of tert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate?
The InChIKey is UARILSIJUDCFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O4S/c1-29(2,3)40-28(39)33-18-14-19(15-18)36-21-10-9-16(25(37)32-17-7-5-4-6-8-17)13-20(21)34-27(36)35-26(38)23-12-11-22(41-23)24(30)31/h9-13,17-19,24H,4-8,14-15H2,1-3H3,(H,32,37)(H,33,39)(H,34,35,38).
What are the key properties of tert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate?
tert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate has a molecular weight of 587.69 g/mol, XLogP of 6.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate is sourced from PubChem (CID 126737501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).