(3R)-3-amino-N-[4-(3-cyclobutyl-1,2,4-oxadiazol-5-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

C34H40FN5O6S — CID 177243285

IUPAC(3R)-3-amino-N-[4-(3-cyclobutyl-1,2,4-oxadiazol-5-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(c6nc(C7CCC7)no6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C34H40FN5O6S/c1-20(2)45-23-8-6-21(7-9-23)18-40-27-16-24(25(35)17-28(27)47(43,44)19-26(36)31(40)42)30(41)38-34-13-10-33(11-14-34,12-15-34)32-37-29(39-46-32)22-4-3-5-22/h6-9,16-17,20,22,26H,3-5,10-15,18-19,36H2,1-2H3,(H,38,41)/t26-,33?,34?/m0/s1
InChIKeyMXMDSMPMYVJRHO-SAFIJQOBSA-N
MW665.79 g/mol
LogP4.69
Rot. Bonds8

About (3R)-3-amino-N-[4-(3-cyclobutyl-1,2,4-oxadiazol-5-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-(3-cyclobutyl-1,2,4-oxadiazol-5-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 177243285) has the molecular formula C34H40FN5O6S and a molecular weight of 665.79 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-(3-cyclobutyl-1,2,4-oxadiazol-5-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-(3-cyclobutyl-1,2,4-oxadiazol-5-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 CID177243285
Molecular FormulaC34H40FN5O6S
Molecular Weight665.79 g/mol
Exact Mass665.27
IUPAC Name(3R)-3-amino-N-[4-(3-cyclobutyl-1,2,4-oxadiazol-5-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(c6nc(C7CCC7)no6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C34H40FN5O6S/c1-20(2)45-23-8-6-21(7-9-23)18-40-27-16-24(25(35)17-28(27)47(43,44)19-26(36)31(40)42)30(41)38-34-13-10-33(11-14-34,12-15-34)32-37-29(39-46-32)22-4-3-5-22/h6-9,16-17,20,22,26H,3-5,10-15,18-19,36H2,1-2H3,(H,38,41)/t26-,33?,34?/m0/s1
InChIKeyMXMDSMPMYVJRHO-SAFIJQOBSA-N
XLogP4.69
TPSA157.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.79
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-amino-N-[4-(3-cyclobutyl-1,2,4-oxadiazol-5-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-(3-cyclobutyl-1,2,4-oxadiazol-5-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-(3-cyclobutyl-1,2,4-oxadiazol-5-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 177243285) is (3R)-3-amino-N-[4-(3-cyclobutyl-1,2,4-oxadiazol-5-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-(3-cyclobutyl-1,2,4-oxadiazol-5-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-(3-cyclobutyl-1,2,4-oxadiazol-5-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(c6nc(C7CCC7)no6)(CC4)CC5)cc32)cc1.
What is the InChIKey of (3R)-3-amino-N-[4-(3-cyclobutyl-1,2,4-oxadiazol-5-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 MXMDSMPMYVJRHO-SAFIJQOBSA-N. The full InChI is InChI=1S/C34H40FN5O6S/c1-20(2)45-23-8-6-21(7-9-23)18-40-27-16-24(25(35)17-28(27)47(43,44)19-26(36)31(40)42)30(41)38-34-13-10-33(11-14-34,12-15-34)32-37-29(39-46-32)22-4-3-5-22/h6-9,16-17,20,22,26H,3-5,10-15,18-19,36H2,1-2H3,(H,38,41)/t26-,33?,34?/m0/s1.
What are the key properties of (3R)-3-amino-N-[4-(3-cyclobutyl-1,2,4-oxadiazol-5-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-(3-cyclobutyl-1,2,4-oxadiazol-5-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 665.79 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[4-(3-cyclobutyl-1,2,4-oxadiazol-5-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 177243285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).