tert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid

C32H43F2N3O7S2 — CID 157498115

IUPACtert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1csc(C(=O)NC2CCC(F)(F)CC2)c1.CC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1csc(C(=O)O)c1
InChIInChI=1S/C19H26F2N2O3S.C13H17NO4S/c1-18(2,3)26-17(25)23-14-9-13(14)11-8-15(27-10-11)16(24)22-12-4-6-19(20,21)7-5-12;1-13(2,3)18-12(17)14-9-5-8(9)7-4-10(11(15)16)19-6-7/h8,10,12-14H,4-7,9H2,1-3H3,(H,22,24)(H,23,25);4,6,8-9H,5H2,1-3H3,(H,14,17)(H,15,16)/t13-,14+;8-,9+/m00/s1
InChIKeyBYBPNSJRLMSJSO-UDYUAWHSSA-N
MW683.84 g/mol
LogP7.26
Rot. Bonds7

About tert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid

tert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid (PubChem CID 157498115) has the molecular formula C32H43F2N3O7S2 and a molecular weight of 683.84 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid
PubChem CID157498115
Molecular FormulaC32H43F2N3O7S2
Molecular Weight683.84 g/mol
Exact Mass683.25
IUPAC Nametert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1csc(C(=O)NC2CCC(F)(F)CC2)c1.CC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1csc(C(=O)O)c1
InChIInChI=1S/C19H26F2N2O3S.C13H17NO4S/c1-18(2,3)26-17(25)23-14-9-13(14)11-8-15(27-10-11)16(24)22-12-4-6-19(20,21)7-5-12;1-13(2,3)18-12(17)14-9-5-8(9)7-4-10(11(15)16)19-6-7/h8,10,12-14H,4-7,9H2,1-3H3,(H,22,24)(H,23,25);4,6,8-9H,5H2,1-3H3,(H,14,17)(H,15,16)/t13-,14+;8-,9+/m00/s1
InChIKeyBYBPNSJRLMSJSO-UDYUAWHSSA-N
XLogP7.26
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.84
LogP ≤ 57.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide
CID 140877532
4-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-cyclopentylthiophene-2-carboxamide
CID 125489038
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
4-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-2-carboxamide;hydrochloride
CID 118432728
tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
tert-butyl N-[(1R)-3,3-difluorocyclopentyl]carbamate
CID 58484972
tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958
methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
CID 118304016
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
cis-(1S,2R)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 138597999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid (CID 157498115) is tert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1csc(C(=O)NC2CCC(F)(F)CC2)c1.CC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1csc(C(=O)O)c1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid?
The InChIKey is BYBPNSJRLMSJSO-UDYUAWHSSA-N. The full InChI is InChI=1S/C19H26F2N2O3S.C13H17NO4S/c1-18(2,3)26-17(25)23-14-9-13(14)11-8-15(27-10-11)16(24)22-12-4-6-19(20,21)7-5-12;1-13(2,3)18-12(17)14-9-5-8(9)7-4-10(11(15)16)19-6-7/h8,10,12-14H,4-7,9H2,1-3H3,(H,22,24)(H,23,25);4,6,8-9H,5H2,1-3H3,(H,14,17)(H,15,16)/t13-,14+;8-,9+/m00/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid?
tert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid has a molecular weight of 683.84 g/mol, XLogP of 7.26, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamate;4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 157498115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).