tert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

C26H29ClFN3O3S — CID 174157475

IUPACtert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N([C@H]1CSc2cc(F)c(C#N)cc2N(Cc2ccc(Cl)cc2)C1=O)C(C)(C)C
InChIInChI=1S/C26H29ClFN3O3S/c1-25(2,3)31(24(33)34-26(4,5)6)21-15-35-22-12-19(28)17(13-29)11-20(22)30(23(21)32)14-16-7-9-18(27)10-8-16/h7-12,21H,14-15H2,1-6H3/t21-/m0/s1
InChIKeyARNCRQUPBRSSQL-NRFANRHFSA-N
MW518.05 g/mol
LogP6.39
Rot. Bonds3

About tert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

tert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 174157475) has the molecular formula C26H29ClFN3O3S and a molecular weight of 518.05 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
PubChem CID174157475
Molecular FormulaC26H29ClFN3O3S
Molecular Weight518.05 g/mol
Exact Mass517.16
IUPAC Nametert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N([C@H]1CSc2cc(F)c(C#N)cc2N(Cc2ccc(Cl)cc2)C1=O)C(C)(C)C
InChIInChI=1S/C26H29ClFN3O3S/c1-25(2,3)31(24(33)34-26(4,5)6)21-15-35-22-12-19(28)17(13-29)11-20(22)30(23(21)32)14-16-7-9-18(27)10-8-16/h7-12,21H,14-15H2,1-6H3/t21-/m0/s1
InChIKeyARNCRQUPBRSSQL-NRFANRHFSA-N
XLogP6.39
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.05
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 174157475) is tert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N([C@H]1CSc2cc(F)c(C#N)cc2N(Cc2ccc(Cl)cc2)C1=O)C(C)(C)C.
What is the InChIKey of tert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The InChIKey is ARNCRQUPBRSSQL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29ClFN3O3S/c1-25(2,3)31(24(33)34-26(4,5)6)21-15-35-22-12-19(28)17(13-29)11-20(22)30(23(21)32)14-16-7-9-18(27)10-8-16/h7-12,21H,14-15H2,1-6H3/t21-/m0/s1.
What are the key properties of tert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
tert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 518.05 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 174157475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).