tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate

C35H35FN4O5S2 — CID 57051175

IUPACtert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(NS(=O)(=O)c2ccc(-c3ncc(-c4ccc(F)cc4)s3)cc2)cc1)C[C@H](O)c1cccnc1
InChIInChI=1S/C35H35FN4O5S2/c1-35(2,3)45-34(42)40(23-31(41)27-5-4-19-37-21-27)20-18-24-6-14-29(15-7-24)39-47(43,44)30-16-10-26(11-17-30)33-38-22-32(46-33)25-8-12-28(36)13-9-25/h4-17,19,21-22,31,39,41H,18,20,23H2,1-3H3/t31-/m0/s1
InChIKeyXVITUNMRFUZXRV-HKBQPEDESA-N
MW674.82 g/mol
LogP7.33
Rot. Bonds11

About tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate

tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate (PubChem CID 57051175) has the molecular formula C35H35FN4O5S2 and a molecular weight of 674.82 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
PubChem CID57051175
Molecular FormulaC35H35FN4O5S2
Molecular Weight674.82 g/mol
Exact Mass674.20
IUPAC Nametert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(NS(=O)(=O)c2ccc(-c3ncc(-c4ccc(F)cc4)s3)cc2)cc1)C[C@H](O)c1cccnc1
InChIInChI=1S/C35H35FN4O5S2/c1-35(2,3)45-34(42)40(23-31(41)27-5-4-19-37-21-27)20-18-24-6-14-29(15-7-24)39-47(43,44)30-16-10-26(11-17-30)33-38-22-32(46-33)25-8-12-28(36)13-9-25/h4-17,19,21-22,31,39,41H,18,20,23H2,1-3H3/t31-/m0/s1
InChIKeyXVITUNMRFUZXRV-HKBQPEDESA-N
XLogP7.33
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.82
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate (CID 57051175) is tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(NS(=O)(=O)c2ccc(-c3ncc(-c4ccc(F)cc4)s3)cc2)cc1)C[C@H](O)c1cccnc1.
What is the InChIKey of tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate?
The InChIKey is XVITUNMRFUZXRV-HKBQPEDESA-N. The full InChI is InChI=1S/C35H35FN4O5S2/c1-35(2,3)45-34(42)40(23-31(41)27-5-4-19-37-21-27)20-18-24-6-14-29(15-7-24)39-47(43,44)30-16-10-26(11-17-30)33-38-22-32(46-33)25-8-12-28(36)13-9-25/h4-17,19,21-22,31,39,41H,18,20,23H2,1-3H3/t31-/m0/s1.
What are the key properties of tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate?
tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate has a molecular weight of 674.82 g/mol, XLogP of 7.33, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate is sourced from PubChem (CID 57051175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).