(3R)-3-amino-N-[4-(5-tert-butyl-1,3,4-oxadiazol-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

C34H42FN5O6S — CID 177243293

IUPAC(3R)-3-amino-N-[4-(5-tert-butyl-1,3,4-oxadiazol-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(c6nnc(C(C)(C)C)o6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C34H42FN5O6S/c1-20(2)45-22-8-6-21(7-9-22)18-40-26-16-23(24(35)17-27(26)47(43,44)19-25(36)29(40)42)28(41)37-34-13-10-33(11-14-34,12-15-34)31-39-38-30(46-31)32(3,4)5/h6-9,16-17,20,25H,10-15,18-19,36H2,1-5H3,(H,37,41)/t25-,33?,34?/m0/s1
InChIKeyLWXPNIFEXUOXKC-CRQSYSARSA-N
MW667.80 g/mol
LogP4.72
Rot. Bonds7

About (3R)-3-amino-N-[4-(5-tert-butyl-1,3,4-oxadiazol-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-(5-tert-butyl-1,3,4-oxadiazol-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 177243293) has the molecular formula C34H42FN5O6S and a molecular weight of 667.80 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-(5-tert-butyl-1,3,4-oxadiazol-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-(5-tert-butyl-1,3,4-oxadiazol-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 CID177243293
Molecular FormulaC34H42FN5O6S
Molecular Weight667.80 g/mol
Exact Mass667.28
IUPAC Name(3R)-3-amino-N-[4-(5-tert-butyl-1,3,4-oxadiazol-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(c6nnc(C(C)(C)C)o6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C34H42FN5O6S/c1-20(2)45-22-8-6-21(7-9-22)18-40-26-16-23(24(35)17-27(26)47(43,44)19-25(36)29(40)42)28(41)37-34-13-10-33(11-14-34,12-15-34)31-39-38-30(46-31)32(3,4)5/h6-9,16-17,20,25H,10-15,18-19,36H2,1-5H3,(H,37,41)/t25-,33?,34?/m0/s1
InChIKeyLWXPNIFEXUOXKC-CRQSYSARSA-N
XLogP4.72
TPSA157.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.80
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-amino-N-[4-(5-tert-butyl-1,3,4-oxadiazol-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-(5-tert-butyl-1,3,4-oxadiazol-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-(5-tert-butyl-1,3,4-oxadiazol-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 177243293) is (3R)-3-amino-N-[4-(5-tert-butyl-1,3,4-oxadiazol-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-(5-tert-butyl-1,3,4-oxadiazol-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-(5-tert-butyl-1,3,4-oxadiazol-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(c6nnc(C(C)(C)C)o6)(CC4)CC5)cc32)cc1.
What is the InChIKey of (3R)-3-amino-N-[4-(5-tert-butyl-1,3,4-oxadiazol-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 LWXPNIFEXUOXKC-CRQSYSARSA-N. The full InChI is InChI=1S/C34H42FN5O6S/c1-20(2)45-22-8-6-21(7-9-22)18-40-26-16-23(24(35)17-27(26)47(43,44)19-25(36)29(40)42)28(41)37-34-13-10-33(11-14-34,12-15-34)31-39-38-30(46-31)32(3,4)5/h6-9,16-17,20,25H,10-15,18-19,36H2,1-5H3,(H,37,41)/t25-,33?,34?/m0/s1.
What are the key properties of (3R)-3-amino-N-[4-(5-tert-butyl-1,3,4-oxadiazol-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-(5-tert-butyl-1,3,4-oxadiazol-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 667.80 g/mol, XLogP of 4.72, 7 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-(5-tert-butyl-1,3,4-oxadiazol-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 177243293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).