tert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate

C33H37F3N4O5S — CID 68991076

IUPACtert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCOc1nc(N(C[C@@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)sc1-c1ccc2cnccc2c1
InChIInChI=1S/C33H37F3N4O5S/c1-31(2,3)44-29(41)38-25(16-20-8-12-24(13-9-20)33(34,35)36)19-40(30(42)45-32(4,5)6)28-39-27(43-7)26(46-28)22-10-11-23-18-37-15-14-21(23)17-22/h8-15,17-18,25H,16,19H2,1-7H3,(H,38,41)/t25-/m1/s1
InChIKeyLYBWPFDHJMOPDX-RUZDIDTESA-N
MW658.74 g/mol
LogP8.26
Rot. Bonds8

About tert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate

tert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 68991076) has the molecular formula C33H37F3N4O5S and a molecular weight of 658.74 g/mol. Its IUPAC name is tert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate
PubChem CID68991076
Molecular FormulaC33H37F3N4O5S
Molecular Weight658.74 g/mol
Exact Mass658.24
IUPAC Nametert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCOc1nc(N(C[C@@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)sc1-c1ccc2cnccc2c1
InChIInChI=1S/C33H37F3N4O5S/c1-31(2,3)44-29(41)38-25(16-20-8-12-24(13-9-20)33(34,35)36)19-40(30(42)45-32(4,5)6)28-39-27(43-7)26(46-28)22-10-11-23-18-37-15-14-21(23)17-22/h8-15,17-18,25H,16,19H2,1-7H3,(H,38,41)/t25-/m1/s1
InChIKeyLYBWPFDHJMOPDX-RUZDIDTESA-N
XLogP8.26
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.74
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate (CID 68991076) is tert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate is COc1nc(N(C[C@@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)sc1-c1ccc2cnccc2c1.
What is the InChIKey of tert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The InChIKey is LYBWPFDHJMOPDX-RUZDIDTESA-N. The full InChI is InChI=1S/C33H37F3N4O5S/c1-31(2,3)44-29(41)38-25(16-20-8-12-24(13-9-20)33(34,35)36)19-40(30(42)45-32(4,5)6)28-39-27(43-7)26(46-28)22-10-11-23-18-37-15-14-21(23)17-22/h8-15,17-18,25H,16,19H2,1-7H3,(H,38,41)/t25-/m1/s1.
What are the key properties of tert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
tert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 658.74 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-isoquinolin-6-yl-4-methoxy-1,3-thiazol-2-yl)-N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 68991076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).