tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C29H32F2N2O6S — CID 162256098

IUPACtert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(C(=O)C[C@@H]3CC3(F)F)cc2N(Cc2ccc(C3CC3)cc2)C1=O
InChIInChI=1S/C29H32F2N2O6S/c1-28(2,3)39-27(36)32-22-16-40(37,38)25-11-10-20(24(34)13-21-14-29(21,30)31)12-23(25)33(26(22)35)15-17-4-6-18(7-5-17)19-8-9-19/h4-7,10-12,19,21-22H,8-9,13-16H2,1-3H3,(H,32,36)/t21-,22+/m1/s1
InChIKeyZYPQGCANCFUUFA-YADHBBJMSA-N
MW574.65 g/mol
LogP5.01
Rot. Bonds7

About tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 162256098) has the molecular formula C29H32F2N2O6S and a molecular weight of 574.65 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
PubChem CID162256098
Molecular FormulaC29H32F2N2O6S
Molecular Weight574.65 g/mol
Exact Mass574.19
IUPAC Nametert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(C(=O)C[C@@H]3CC3(F)F)cc2N(Cc2ccc(C3CC3)cc2)C1=O
InChIInChI=1S/C29H32F2N2O6S/c1-28(2,3)39-27(36)32-22-16-40(37,38)25-11-10-20(24(34)13-21-14-29(21,30)31)12-23(25)33(26(22)35)15-17-4-6-18(7-5-17)19-8-9-19/h4-7,10-12,19,21-22H,8-9,13-16H2,1-3H3,(H,32,36)/t21-,22+/m1/s1
InChIKeyZYPQGCANCFUUFA-YADHBBJMSA-N
XLogP5.01
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609255
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 146724938
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(hydroxycarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 145147812
tert-butyl N-[(3R)-7-(but-3-enylcarbamoyl)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609324
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(2-morpholin-4-ylethylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609253
tert-butyl N-[(3R)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609197
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164874566
tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 176890714
tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164873841
(2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2,2-difluorocyclopropyl)acetyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 160726554
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609127
tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134608798

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 162256098) is tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(C(=O)C[C@@H]3CC3(F)F)cc2N(Cc2ccc(C3CC3)cc2)C1=O.
What is the InChIKey of tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The InChIKey is ZYPQGCANCFUUFA-YADHBBJMSA-N. The full InChI is InChI=1S/C29H32F2N2O6S/c1-28(2,3)39-27(36)32-22-16-40(37,38)25-11-10-20(24(34)13-21-14-29(21,30)31)12-23(25)33(26(22)35)15-17-4-6-18(7-5-17)19-8-9-19/h4-7,10-12,19,21-22H,8-9,13-16H2,1-3H3,(H,32,36)/t21-,22+/m1/s1.
What are the key properties of tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 574.65 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 162256098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).