tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate

C26H27F6N3O4S — CID 59362116

IUPACtert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)N[C@@H]1CSc2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C26H27F6N3O4S/c1-24(2,3)39-23(38)34-17(12-15-8-4-5-9-16(15)26(30,31)32)21(36)33-18-13-40-20-11-7-6-10-19(20)35(22(18)37)14-25(27,28)29/h4-11,17-18H,12-14H2,1-3H3,(H,33,36)(H,34,38)/t17-,18-/m1/s1
InChIKeyRHYPIGJSUZPMLU-QZTJIDSGSA-N
MW591.57 g/mol
LogP5.33
Rot. Bonds6

About tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate (PubChem CID 59362116) has the molecular formula C26H27F6N3O4S and a molecular weight of 591.57 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate
PubChem CID59362116
Molecular FormulaC26H27F6N3O4S
Molecular Weight591.57 g/mol
Exact Mass591.16
IUPAC Nametert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)N[C@@H]1CSc2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C26H27F6N3O4S/c1-24(2,3)39-23(38)34-17(12-15-8-4-5-9-16(15)26(30,31)32)21(36)33-18-13-40-20-11-7-6-10-19(20)35(22(18)37)14-25(27,28)29/h4-11,17-18H,12-14H2,1-3H3,(H,33,36)(H,34,38)/t17-,18-/m1/s1
InChIKeyRHYPIGJSUZPMLU-QZTJIDSGSA-N
XLogP5.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.57
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 2756038
ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate
CID 70213211
tert-butyl N-[(2R)-1-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 25031847
tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
CID 68661172
tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
CID 76575997
2-[(3S)-8-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 70213207
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxothietan-3-yl]amino]-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 56602499
3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride
CID 158595380
(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid
CID 70416380
tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
CID 23661730
tert-butyl N-[1-oxo-1-[(2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 74341219
benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
CID 46192464

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate (CID 59362116) is tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)N[C@@H]1CSc2ccccc2N(CC(F)(F)F)C1=O.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The InChIKey is RHYPIGJSUZPMLU-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H27F6N3O4S/c1-24(2,3)39-23(38)34-17(12-15-8-4-5-9-16(15)26(30,31)32)21(36)33-18-13-40-20-11-7-6-10-19(20)35(22(18)37)14-25(27,28)29/h4-11,17-18H,12-14H2,1-3H3,(H,33,36)(H,34,38)/t17-,18-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate has a molecular weight of 591.57 g/mol, XLogP of 5.33, 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)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 59362116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).