tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

C31H32F4N4O5S — CID 134323556

IUPACtert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(CNC(=O)c2ccc3c(c2)CC(=O)N3)(SO)C(F)(F)F)c1
InChIInChI=1S/C31H32F4N4O5S/c1-28(2,3)44-27(42)39-29(4,5)20-14-23(17-6-9-21(32)10-7-17)37-24(15-20)30(45-43,31(33,34)35)16-36-26(41)18-8-11-22-19(12-18)13-25(40)38-22/h6-12,14-15,43H,13,16H2,1-5H3,(H,36,41)(H,38,40)(H,39,42)
InChIKeyVJPLOJXCQFCUCD-UHFFFAOYSA-N
MW648.68 g/mol
LogP6.54
Rot. Bonds8

About tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 134323556) has the molecular formula C31H32F4N4O5S and a molecular weight of 648.68 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
PubChem CID134323556
Molecular FormulaC31H32F4N4O5S
Molecular Weight648.68 g/mol
Exact Mass648.20
IUPAC Nametert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(CNC(=O)c2ccc3c(c2)CC(=O)N3)(SO)C(F)(F)F)c1
InChIInChI=1S/C31H32F4N4O5S/c1-28(2,3)44-27(42)39-29(4,5)20-14-23(17-6-9-21(32)10-7-17)37-24(15-20)30(45-43,31(33,34)35)16-36-26(41)18-8-11-22-19(12-18)13-25(40)38-22/h6-12,14-15,43H,13,16H2,1-5H3,(H,36,41)(H,38,40)(H,39,42)
InChIKeyVJPLOJXCQFCUCD-UHFFFAOYSA-N
XLogP6.54
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.68
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (CID 134323556) is tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(CNC(=O)c2ccc3c(c2)CC(=O)N3)(SO)C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
The InChIKey is VJPLOJXCQFCUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N4O5S/c1-28(2,3)44-27(42)39-29(4,5)20-14-23(17-6-9-21(32)10-7-17)37-24(15-20)30(45-43,31(33,34)35)16-36-26(41)18-8-11-22-19(12-18)13-25(40)38-22/h6-12,14-15,43H,13,16H2,1-5H3,(H,36,41)(H,38,40)(H,39,42).
What are the key properties of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 648.68 g/mol, XLogP of 6.54, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxysulfanyl-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 134323556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).