(3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

C35H45FN4O6S — CID 177243286

IUPAC(3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(C6=N[C@@H](C(C)(C)C)CO6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C35H45FN4O6S/c1-21(2)46-23-8-6-22(7-9-23)18-40-27-16-24(25(36)17-28(27)47(43,44)20-26(37)31(40)42)30(41)39-35-13-10-34(11-14-35,12-15-35)32-38-29(19-45-32)33(3,4)5/h6-9,16-17,21,26,29H,10-15,18-20,37H2,1-5H3,(H,39,41)/t26-,29+,34?,35?/m0/s1
InChIKeyNAISBCIXFYKZQW-AAAVWHKFSA-N
MW668.83 g/mol
LogP4.93
Rot. Bonds7

About (3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

(3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (PubChem CID 177243286) has the molecular formula C35H45FN4O6S and a molecular weight of 668.83 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
PubChem CID177243286
Molecular FormulaC35H45FN4O6S
Molecular Weight668.83 g/mol
Exact Mass668.30
IUPAC Name(3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(C6=N[C@@H](C(C)(C)C)CO6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C35H45FN4O6S/c1-21(2)46-23-8-6-22(7-9-23)18-40-27-16-24(25(36)17-28(27)47(43,44)20-26(37)31(40)42)30(41)39-35-13-10-34(11-14-35,12-15-35)32-38-29(19-45-32)33(3,4)5/h6-9,16-17,21,26,29H,10-15,18-20,37H2,1-5H3,(H,39,41)/t26-,29+,34?,35?/m0/s1
InChIKeyNAISBCIXFYKZQW-AAAVWHKFSA-N
XLogP4.93
TPSA140.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.83
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (CID 177243286) is (3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is CC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(C6=N[C@@H](C(C)(C)C)CO6)(CC4)CC5)cc32)cc1.
What is the InChIKey of (3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The InChIKey is NAISBCIXFYKZQW-AAAVWHKFSA-N. The full InChI is InChI=1S/C35H45FN4O6S/c1-21(2)46-23-8-6-22(7-9-23)18-40-27-16-24(25(36)17-28(27)47(43,44)20-26(37)31(40)42)30(41)39-35-13-10-34(11-14-35,12-15-35)32-38-29(19-45-32)33(3,4)5/h6-9,16-17,21,26,29H,10-15,18-20,37H2,1-5H3,(H,39,41)/t26-,29+,34?,35?/m0/s1.
What are the key properties of (3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide has a molecular weight of 668.83 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[4-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 177243286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).