tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate

C26H33F3N2O5S — CID 56675196

IUPACtert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate
SMILESC[C@@H]1Cc2cc(C(F)(F)F)ccc2S(=O)(=O)N(C[C@H](O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H33F3N2O5S/c1-17-12-19-14-20(26(27,28)29)10-11-23(19)37(34,35)31(15-17)16-22(32)21(13-18-8-6-5-7-9-18)30-24(33)36-25(2,3)4/h5-11,14,17,21-22,32H,12-13,15-16H2,1-4H3,(H,30,33)/t17-,21-,22+/m1/s1
InChIKeyQWMFVYCKBXHNBV-YHYVQYDKSA-N
MW542.62 g/mol
LogP4.39
Rot. Bonds6

About tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate (PubChem CID 56675196) has the molecular formula C26H33F3N2O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate
PubChem CID56675196
Molecular FormulaC26H33F3N2O5S
Molecular Weight542.62 g/mol
Exact Mass542.21
IUPAC Nametert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate
SMILESC[C@@H]1Cc2cc(C(F)(F)F)ccc2S(=O)(=O)N(C[C@H](O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H33F3N2O5S/c1-17-12-19-14-20(26(27,28)29)10-11-23(19)37(34,35)31(15-17)16-22(32)21(13-18-8-6-5-7-9-18)30-24(33)36-25(2,3)4/h5-11,14,17,21-22,32H,12-13,15-16H2,1-4H3,(H,30,33)/t17-,21-,22+/m1/s1
InChIKeyQWMFVYCKBXHNBV-YHYVQYDKSA-N
XLogP4.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate
CID 56675197
tert-butyl N-[(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 52935091
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate
CID 56595425
(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 22874299
4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 19037424
tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 86644019
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
tert-butyl N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 71519823
tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
CID 66703878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate (CID 56675196) is tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate is C[C@@H]1Cc2cc(C(F)(F)F)ccc2S(=O)(=O)N(C[C@H](O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate?
The InChIKey is QWMFVYCKBXHNBV-YHYVQYDKSA-N. The full InChI is InChI=1S/C26H33F3N2O5S/c1-17-12-19-14-20(26(27,28)29)10-11-23(19)37(34,35)31(15-17)16-22(32)21(13-18-8-6-5-7-9-18)30-24(33)36-25(2,3)4/h5-11,14,17,21-22,32H,12-13,15-16H2,1-4H3,(H,30,33)/t17-,21-,22+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate has a molecular weight of 542.62 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 56675196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).