tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate

C25H34F3N3O6S — CID 86596883

IUPACtert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIInChI=1S/C25H34F3N3O6S/c1-24(2,3)37-23(34)29-18-8-9-20(16(13-18)14-38(4,35)36)31-11-10-19(22(31)33)30-21(32)15-6-5-7-17(12-15)25(26,27)28/h5-7,12,16,18-20H,8-11,13-14H2,1-4H3,(H,29,34)(H,30,32)/t16-,18+,19-,20-/m0/s1
InChIKeyXYEYBUYPTFCWMN-RNQOJCNYSA-N
MW561.62 g/mol
LogP3.14
Rot. Bonds6

About tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate

tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate (PubChem CID 86596883) has the molecular formula C25H34F3N3O6S and a molecular weight of 561.62 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
PubChem CID86596883
Molecular FormulaC25H34F3N3O6S
Molecular Weight561.62 g/mol
Exact Mass561.21
IUPAC Nametert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIInChI=1S/C25H34F3N3O6S/c1-24(2,3)37-23(34)29-18-8-9-20(16(13-18)14-38(4,35)36)31-11-10-19(22(31)33)30-21(32)15-6-5-7-17(12-15)25(26,27)28/h5-7,12,16,18-20H,8-11,13-14H2,1-4H3,(H,29,34)(H,30,32)/t16-,18+,19-,20-/m0/s1
InChIKeyXYEYBUYPTFCWMN-RNQOJCNYSA-N
XLogP3.14
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate (CID 86596883) is tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate?
The InChIKey is XYEYBUYPTFCWMN-RNQOJCNYSA-N. The full InChI is InChI=1S/C25H34F3N3O6S/c1-24(2,3)37-23(34)29-18-8-9-20(16(13-18)14-38(4,35)36)31-11-10-19(22(31)33)30-21(32)15-6-5-7-17(12-15)25(26,27)28/h5-7,12,16,18-20H,8-11,13-14H2,1-4H3,(H,29,34)(H,30,32)/t16-,18+,19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate?
tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate has a molecular weight of 561.62 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 86596883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).