tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C40H44ClF2N3O6S2 — CID 135176009

IUPACtert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2CCC(C1)N2C(=O)C(NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)s2)cc1
InChIInChI=1S/C40H44ClF2N3O6S2/c1-39(2,3)52-38(48)44-28-22-29-14-15-30(23-28)46(29)37(47)36(40(42,43)27-12-8-24(9-13-27)34-18-19-35(41)53-34)45-54(49,50)33-17-11-25-20-32(16-10-26(25)21-33)51-31-6-4-5-7-31/h8-13,16-21,28-31,36,45H,4-7,14-15,22-23H2,1-3H3,(H,44,48)
InChIKeyQCVKCKAZCDHQQB-UHFFFAOYSA-N
MW800.39 g/mol
LogP9.03
Rot. Bonds10

About tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 135176009) has the molecular formula C40H44ClF2N3O6S2 and a molecular weight of 800.39 g/mol. Its IUPAC name is tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID135176009
Molecular FormulaC40H44ClF2N3O6S2
Molecular Weight800.39 g/mol
Exact Mass799.23
IUPAC Nametert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2CCC(C1)N2C(=O)C(NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)s2)cc1
InChIInChI=1S/C40H44ClF2N3O6S2/c1-39(2,3)52-38(48)44-28-22-29-14-15-30(23-28)46(29)37(47)36(40(42,43)27-12-8-24(9-13-27)34-18-19-35(41)53-34)45-54(49,50)33-17-11-25-20-32(16-10-26(25)21-33)51-31-6-4-5-7-31/h8-13,16-21,28-31,36,45H,4-7,14-15,22-23H2,1-3H3,(H,44,48)
InChIKeyQCVKCKAZCDHQQB-UHFFFAOYSA-N
XLogP9.03
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.39
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 146201546
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135175194
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135175225
tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 146201585
N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 142387311
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 161252199
N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 146196433
N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 135155332
tert-butyl N-[8-[2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135175309
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-(4-iodophenyl)-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-(4-iodophenyl)-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 162254706
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[1-(4-chlorophenyl)-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[1-(4-chlorophenyl)-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 157206081
N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide
CID 160872493

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 135176009) is tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC2CCC(C1)N2C(=O)C(NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)s2)cc1.
What is the InChIKey of tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is QCVKCKAZCDHQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44ClF2N3O6S2/c1-39(2,3)52-38(48)44-28-22-29-14-15-30(23-28)46(29)37(47)36(40(42,43)27-12-8-24(9-13-27)34-18-19-35(41)53-34)45-54(49,50)33-17-11-25-20-32(16-10-26(25)21-33)51-31-6-4-5-7-31/h8-13,16-21,28-31,36,45H,4-7,14-15,22-23H2,1-3H3,(H,44,48).
What are the key properties of tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 800.39 g/mol, XLogP of 9.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 135176009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).