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

C32H39FN4O5S — CID 164874072

IUPACtert-butyl N-[(3R)-7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(-c3noc(C(C)(C)C)n3)cc2N(Cc2ccc(OC3CCCC3)cc2)C1=O
InChIInChI=1S/C32H39FN4O5S/c1-31(2,3)29-35-27(36-42-29)22-15-25-26(16-23(22)33)43-18-24(34-30(39)41-32(4,5)6)28(38)37(25)17-19-11-13-21(14-12-19)40-20-9-7-8-10-20/h11-16,20,24H,7-10,17-18H2,1-6H3,(H,34,39)/t24-/m0/s1
InChIKeyCDPBRGICYZYWKU-DEOSSOPVSA-N
MW610.75 g/mol
LogP7.03
Rot. Bonds6

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

tert-butyl N-[(3R)-7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 164874072) has the molecular formula C32H39FN4O5S and a molecular weight of 610.75 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
PubChem CID164874072
Molecular FormulaC32H39FN4O5S
Molecular Weight610.75 g/mol
Exact Mass610.26
IUPAC Nametert-butyl N-[(3R)-7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(-c3noc(C(C)(C)C)n3)cc2N(Cc2ccc(OC3CCCC3)cc2)C1=O
InChIInChI=1S/C32H39FN4O5S/c1-31(2,3)29-35-27(36-42-29)22-15-25-26(16-23(22)33)43-18-24(34-30(39)41-32(4,5)6)28(38)37(25)17-19-11-13-21(14-12-19)40-20-9-7-8-10-20/h11-16,20,24H,7-10,17-18H2,1-6H3,(H,34,39)/t24-/m0/s1
InChIKeyCDPBRGICYZYWKU-DEOSSOPVSA-N
XLogP7.03
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3R)-7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-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

Related Compounds

tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873812
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874507
tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 170786639
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874449
tert-butyl N-[(3R)-7-[5-(bromomethyl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873834
tert-butyl N-[(3R)-7-bromo-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874488
tert-butyl N-[(3R)-7-(5-amino-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873969
tert-butyl N-[(3R)-7-(4-tert-butyl-5-oxo-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873869
tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164873799
tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 169274493
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 170786053
(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
CID 177243353

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 164874072) is tert-butyl N-[(3R)-7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-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(-c3noc(C(C)(C)C)n3)cc2N(Cc2ccc(OC3CCCC3)cc2)C1=O.
What is the InChIKey of tert-butyl N-[(3R)-7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The InChIKey is CDPBRGICYZYWKU-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H39FN4O5S/c1-31(2,3)29-35-27(36-42-29)22-15-25-26(16-23(22)33)43-18-24(34-30(39)41-32(4,5)6)28(38)37(25)17-19-11-13-21(14-12-19)40-20-9-7-8-10-20/h11-16,20,24H,7-10,17-18H2,1-6H3,(H,34,39)/t24-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
tert-butyl N-[(3R)-7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 610.75 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-[(4-cyclopentyloxyphenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 164874072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).