(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid

C25H26F4N2O6S — CID 177243353

IUPAC(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
SMILESC[C@@H](Oc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CSc3cc(F)c(C(=O)O)cc32)cc1)C(F)(F)F
InChIInChI=1S/C25H26F4N2O6S/c1-13(25(27,28)29)36-15-7-5-14(6-8-15)11-31-19-9-16(22(33)34)17(26)10-20(19)38-12-18(21(31)32)30-23(35)37-24(2,3)4/h5-10,13,18H,11-12H2,1-4H3,(H,30,35)(H,33,34)/t13-,18+/m1/s1
InChIKeyCDXWYYBWCDKMFG-ACJLOTCBSA-N
MW558.55 g/mol
LogP5.39
Rot. Bonds6

About (3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid

(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid (PubChem CID 177243353) has the molecular formula C25H26F4N2O6S and a molecular weight of 558.55 g/mol. Its IUPAC name is (3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
PubChem CID177243353
Molecular FormulaC25H26F4N2O6S
Molecular Weight558.55 g/mol
Exact Mass558.14
IUPAC Name(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
SMILESC[C@@H](Oc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CSc3cc(F)c(C(=O)O)cc32)cc1)C(F)(F)F
InChIInChI=1S/C25H26F4N2O6S/c1-13(25(27,28)29)36-15-7-5-14(6-8-15)11-31-19-9-16(22(33)34)17(26)10-20(19)38-12-18(21(31)32)30-23(35)37-24(2,3)4/h5-10,13,18H,11-12H2,1-4H3,(H,30,35)(H,33,34)/t13-,18+/m1/s1
InChIKeyCDXWYYBWCDKMFG-ACJLOTCBSA-N
XLogP5.39
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609196
[(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 164874315
methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate
CID 135133857
tert-butyl N-[(3R)-8-fluoro-7-[(Z)-N'-hydroxycarbamimidoyl]-4-oxo-5-[(4-phenoxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873745
tert-butyl N-[(3R)-7-bromo-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874488
tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 170786639
(3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
CID 134608902
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609334
tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 169274493
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide
CID 145147854
tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873812
tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609114

Frequently Asked Questions

What is the IUPAC name of (3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid?
The IUPAC name of (3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid (CID 177243353) is (3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid.
What is the SMILES notation for (3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid?
The canonical SMILES for (3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid is C[C@@H](Oc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CSc3cc(F)c(C(=O)O)cc32)cc1)C(F)(F)F.
What is the InChIKey of (3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid?
The InChIKey is CDXWYYBWCDKMFG-ACJLOTCBSA-N. The full InChI is InChI=1S/C25H26F4N2O6S/c1-13(25(27,28)29)36-15-7-5-14(6-8-15)11-31-19-9-16(22(33)34)17(26)10-20(19)38-12-18(21(31)32)30-23(35)37-24(2,3)4/h5-10,13,18H,11-12H2,1-4H3,(H,30,35)(H,33,34)/t13-,18+/m1/s1.
What are the key properties of (3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid?
(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid has a molecular weight of 558.55 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid is sourced from PubChem (CID 177243353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).