(3R)-3-amino-N-[4-[3-(1-aminocyclobutyl)-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

C34H41FN6O6S — CID 177243282

IUPAC(3R)-3-amino-N-[4-[3-(1-aminocyclobutyl)-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(C7(N)CCC7)no6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C34H41FN6O6S/c1-20(2)46-22-6-4-21(5-7-22)18-41-26-16-23(24(35)17-27(26)48(44,45)19-25(36)29(41)43)28(42)39-33-13-10-32(11-14-33,12-15-33)31-38-30(40-47-31)34(37)8-3-9-34/h4-7,16-17,20,25H,3,8-15,18-19,36-37H2,1-2H3,(H,39,42)/t25-,32?,33?/m0/s1
InChIKeyNUPOGTYWZVTUAC-SDLXSFNSSA-N
MW680.80 g/mol
LogP3.76
Rot. Bonds8

About (3R)-3-amino-N-[4-[3-(1-aminocyclobutyl)-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-(1-aminocyclobutyl)-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 177243282) has the molecular formula C34H41FN6O6S and a molecular weight of 680.80 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-[3-(1-aminocyclobutyl)-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-(1-aminocyclobutyl)-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 CID177243282
Molecular FormulaC34H41FN6O6S
Molecular Weight680.80 g/mol
Exact Mass680.28
IUPAC Name(3R)-3-amino-N-[4-[3-(1-aminocyclobutyl)-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(C7(N)CCC7)no6)(CC4)CC5)cc32)cc1
InChIInChI=1S/C34H41FN6O6S/c1-20(2)46-22-6-4-21(5-7-22)18-41-26-16-23(24(35)17-27(26)48(44,45)19-25(36)29(41)43)28(42)39-33-13-10-32(11-14-33,12-15-33)31-38-30(40-47-31)34(37)8-3-9-34/h4-7,16-17,20,25H,3,8-15,18-19,36-37H2,1-2H3,(H,39,42)/t25-,32?,33?/m0/s1
InChIKeyNUPOGTYWZVTUAC-SDLXSFNSSA-N
XLogP3.76
TPSA183.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.80
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-amino-N-[4-[3-(1-aminocyclobutyl)-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-(1-aminocyclobutyl)-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-(1-aminocyclobutyl)-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 177243282) is (3R)-3-amino-N-[4-[3-(1-aminocyclobutyl)-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-(1-aminocyclobutyl)-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-(1-aminocyclobutyl)-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(C7(N)CCC7)no6)(CC4)CC5)cc32)cc1.
What is the InChIKey of (3R)-3-amino-N-[4-[3-(1-aminocyclobutyl)-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 NUPOGTYWZVTUAC-SDLXSFNSSA-N. The full InChI is InChI=1S/C34H41FN6O6S/c1-20(2)46-22-6-4-21(5-7-22)18-41-26-16-23(24(35)17-27(26)48(44,45)19-25(36)29(41)43)28(42)39-33-13-10-32(11-14-33,12-15-33)31-38-30(40-47-31)34(37)8-3-9-34/h4-7,16-17,20,25H,3,8-15,18-19,36-37H2,1-2H3,(H,39,42)/t25-,32?,33?/m0/s1.
What are the key properties of (3R)-3-amino-N-[4-[3-(1-aminocyclobutyl)-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-(1-aminocyclobutyl)-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 680.80 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[4-[3-(1-aminocyclobutyl)-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 177243282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).