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

C40H40N4O5S2 — CID 101066008

IUPACtert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(NS(=O)(=O)c2ccc(-c3nc(Cc4ccc5ccccc5c4)cs3)cc2)cc1)C[C@H](O)c1cccnc1
InChIInChI=1S/C40H40N4O5S2/c1-40(2,3)49-39(46)44(26-37(45)33-9-6-21-41-25-33)22-20-28-11-16-34(17-12-28)43-51(47,48)36-18-14-31(15-19-36)38-42-35(27-50-38)24-29-10-13-30-7-4-5-8-32(30)23-29/h4-19,21,23,25,27,37,43,45H,20,22,24,26H2,1-3H3/t37-/m0/s1
InChIKeyHPHWJUCKQKQPRD-QNGWXLTQSA-N
MW720.92 g/mol
LogP8.26
Rot. Bonds12

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

tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]carbamate (PubChem CID 101066008) has the molecular formula C40H40N4O5S2 and a molecular weight of 720.92 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]carbamate
PubChem CID101066008
Molecular FormulaC40H40N4O5S2
Molecular Weight720.92 g/mol
Exact Mass720.24
IUPAC Nametert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(NS(=O)(=O)c2ccc(-c3nc(Cc4ccc5ccccc5c4)cs3)cc2)cc1)C[C@H](O)c1cccnc1
InChIInChI=1S/C40H40N4O5S2/c1-40(2,3)49-39(46)44(26-37(45)33-9-6-21-41-25-33)22-20-28-11-16-34(17-12-28)43-51(47,48)36-18-14-31(15-19-36)38-42-35(27-50-38)24-29-10-13-30-7-4-5-8-32(30)23-29/h4-19,21,23,25,27,37,43,45H,20,22,24,26H2,1-3H3/t37-/m0/s1
InChIKeyHPHWJUCKQKQPRD-QNGWXLTQSA-N
XLogP8.26
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate
CID 101066003
tert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
CID 22866125
tert-butyl N-[2-[4-(2-chlorophenyl)phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
CID 151652416
tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
CID 20798328
tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate
CID 22171568
2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid
CID 69102980
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate
CID 155703578
tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
CID 140502994
N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 162604369
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-(2-naphthalen-1-yloxypropan-2-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 70271628
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 100970830
methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate
CID 67097732

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]carbamate (CID 101066008) is tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(NS(=O)(=O)c2ccc(-c3nc(Cc4ccc5ccccc5c4)cs3)cc2)cc1)C[C@H](O)c1cccnc1.
What is the InChIKey of tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]carbamate?
The InChIKey is HPHWJUCKQKQPRD-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H40N4O5S2/c1-40(2,3)49-39(46)44(26-37(45)33-9-6-21-41-25-33)22-20-28-11-16-34(17-12-28)43-51(47,48)36-18-14-31(15-19-36)38-42-35(27-50-38)24-29-10-13-30-7-4-5-8-32(30)23-29/h4-19,21,23,25,27,37,43,45H,20,22,24,26H2,1-3H3/t37-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]carbamate?
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]carbamate has a molecular weight of 720.92 g/mol, XLogP of 8.26, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 101066008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).