tert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C37H43F3N6O7S — CID 169115325

IUPACtert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C3CC3)c2)[C@@H](c2ccc3scnc3c2)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C37H43F3N6O7S/c1-20-17-45(26(22-10-11-27-25(14-22)42-19-54-27)18-44(20)31(49)36(12-13-36)37(38,39)40)30(48)29(47)43-23-15-24(21-8-9-21)28(41-16-23)46(32(50)52-34(2,3)4)33(51)53-35(5,6)7/h10-11,14-16,19-21,26H,8-9,12-13,17-18H2,1-7H3,(H,43,47)/t20-,26-/m1/s1
InChIKeyQEACEIRAYVEEKF-FQRUVTKNSA-N
MW772.85 g/mol
LogP7.33
Rot. Bonds5

About tert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 169115325) has the molecular formula C37H43F3N6O7S and a molecular weight of 772.85 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID169115325
Molecular FormulaC37H43F3N6O7S
Molecular Weight772.85 g/mol
Exact Mass772.29
IUPAC Nametert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C3CC3)c2)[C@@H](c2ccc3scnc3c2)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C37H43F3N6O7S/c1-20-17-45(26(22-10-11-27-25(14-22)42-19-54-27)18-44(20)31(49)36(12-13-36)37(38,39)40)30(48)29(47)43-23-15-24(21-8-9-21)28(41-16-23)46(32(50)52-34(2,3)4)33(51)53-35(5,6)7/h10-11,14-16,19-21,26H,8-9,12-13,17-18H2,1-7H3,(H,43,47)/t20-,26-/m1/s1
InChIKeyQEACEIRAYVEEKF-FQRUVTKNSA-N
XLogP7.33
TPSA151.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.85
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 169115325) is tert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@@H]1CN(C(=O)C(=O)Nc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C3CC3)c2)[C@@H](c2ccc3scnc3c2)CN1C(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is QEACEIRAYVEEKF-FQRUVTKNSA-N. The full InChI is InChI=1S/C37H43F3N6O7S/c1-20-17-45(26(22-10-11-27-25(14-22)42-19-54-27)18-44(20)31(49)36(12-13-36)37(38,39)40)30(48)29(47)43-23-15-24(21-8-9-21)28(41-16-23)46(32(50)52-34(2,3)4)33(51)53-35(5,6)7/h10-11,14-16,19-21,26H,8-9,12-13,17-18H2,1-7H3,(H,43,47)/t20-,26-/m1/s1.
What are the key properties of tert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 772.85 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 169115325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).