[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid

C38H48F4N4O5SSi — CID 67145364

IUPAC[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H](CN(C(=O)O)c1nc(C(C)(C)C)c(-c2ccc3cnc(F)cc3c2)s1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H48F4N4O5SSi/c1-35(2,3)31-30(23-12-13-24-20-43-28(39)19-25(24)18-23)52-32(45-31)46(34(48)49)21-27(44-33(47)50-36(4,5)6)29(51-53(10,11)37(7,8)9)22-14-16-26(17-15-22)38(40,41)42/h12-20,27,29H,21H2,1-11H3,(H,44,47)(H,48,49)/t27-,29+/m1/s1
InChIKeyZORHQCXQPVCFLZ-PXJZQJOASA-N
MW776.97 g/mol
LogP10.95
Rot. Bonds9

About [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid

[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid (PubChem CID 67145364) has the molecular formula C38H48F4N4O5SSi and a molecular weight of 776.97 g/mol. Its IUPAC name is [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid
PubChem CID67145364
Molecular FormulaC38H48F4N4O5SSi
Molecular Weight776.97 g/mol
Exact Mass776.31
IUPAC Name[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H](CN(C(=O)O)c1nc(C(C)(C)C)c(-c2ccc3cnc(F)cc3c2)s1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H48F4N4O5SSi/c1-35(2,3)31-30(23-12-13-24-20-43-28(39)19-25(24)18-23)52-32(45-31)46(34(48)49)21-27(44-33(47)50-36(4,5)6)29(51-53(10,11)37(7,8)9)22-14-16-26(17-15-22)38(40,41)42/h12-20,27,29H,21H2,1-11H3,(H,44,47)(H,48,49)/t27-,29+/m1/s1
InChIKeyZORHQCXQPVCFLZ-PXJZQJOASA-N
XLogP10.95
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.97
LogP ≤ 510.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid with MolForge

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Related Compounds

[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 67145042
[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid
CID 67145768
tert-butyl N-[1-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
CID 91275005
5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 67144700
tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 58488207
tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 86658899
tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate
CID 86636677
tert-butyl N-[1-[(Z)-2-amino-1-(3-fluoroisoquinolin-6-yl)-3-methoxyprop-1-enyl]sulfanylethenyl]-N-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]butyl]carbamate
CID 89054759
[(2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]butyl] 2,2-dimethylpropanoate
CID 67144951
tert-butyl N-[2,3-dihydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 76571202
tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate
CID 11796101
tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 67145345

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid?
The IUPAC name of [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid (CID 67145364) is [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid.
What is the SMILES notation for [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid?
The canonical SMILES for [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid is CC(C)(C)OC(=O)N[C@H](CN(C(=O)O)c1nc(C(C)(C)C)c(-c2ccc3cnc(F)cc3c2)s1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid?
The InChIKey is ZORHQCXQPVCFLZ-PXJZQJOASA-N. The full InChI is InChI=1S/C38H48F4N4O5SSi/c1-35(2,3)31-30(23-12-13-24-20-43-28(39)19-25(24)18-23)52-32(45-31)46(34(48)49)21-27(44-33(47)50-36(4,5)6)29(51-53(10,11)37(7,8)9)22-14-16-26(17-15-22)38(40,41)42/h12-20,27,29H,21H2,1-11H3,(H,44,47)(H,48,49)/t27-,29+/m1/s1.
What are the key properties of [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid?
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 776.97 g/mol, XLogP of 10.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 67145364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).