2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid

C34H40FN5O8S — CID 177243370

IUPAC2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid
SMILESCC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(c6nc(C(C)(C)C(=O)O)no6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C34H40FN5O8S/c1-19(2)47-21-7-5-20(6-8-21)17-40-25-15-22(23(35)16-26(25)49(45,46)18-24(36)28(40)42)27(41)38-34-12-9-33(10-13-34,11-14-34)30-37-29(39-48-30)32(3,4)31(43)44/h5-8,15-16,19,24H,9-14,17-18,36H2,1-4H3,(H,38,41)(H,43,44)/t24-,33?,34?/m0/s1
InChIKeyAFHRIWDOXKNVDG-MUEVRCLWSA-N
MW697.79 g/mol
LogP3.78
Rot. Bonds9

About 2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid

2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid (PubChem CID 177243370) has the molecular formula C34H40FN5O8S and a molecular weight of 697.79 g/mol. Its IUPAC name is 2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid
PubChem CID177243370
Molecular FormulaC34H40FN5O8S
Molecular Weight697.79 g/mol
Exact Mass697.26
IUPAC Name2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid
SMILESCC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(c6nc(C(C)(C)C(=O)O)no6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C34H40FN5O8S/c1-19(2)47-21-7-5-20(6-8-21)17-40-25-15-22(23(35)16-26(25)49(45,46)18-24(36)28(40)42)27(41)38-34-12-9-33(10-13-34,11-14-34)30-37-29(39-48-30)32(3,4)31(43)44/h5-8,15-16,19,24H,9-14,17-18,36H2,1-4H3,(H,38,41)(H,43,44)/t24-,33?,34?/m0/s1
InChIKeyAFHRIWDOXKNVDG-MUEVRCLWSA-N
XLogP3.78
TPSA195.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.79
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid (CID 177243370) is 2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid is CC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(c6nc(C(C)(C)C(=O)O)no6)(CC4)CC5)cc32)cc1.
What is the InChIKey of 2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid?
The InChIKey is AFHRIWDOXKNVDG-MUEVRCLWSA-N. The full InChI is InChI=1S/C34H40FN5O8S/c1-19(2)47-21-7-5-20(6-8-21)17-40-25-15-22(23(35)16-26(25)49(45,46)18-24(36)28(40)42)27(41)38-34-12-9-33(10-13-34,11-14-34)30-37-29(39-48-30)32(3,4)31(43)44/h5-8,15-16,19,24H,9-14,17-18,36H2,1-4H3,(H,38,41)(H,43,44)/t24-,33?,34?/m0/s1.
What are the key properties of 2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid?
2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid has a molecular weight of 697.79 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 177243370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).