[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate

C28H39N5O6S — CID 91183215

IUPAC[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](COc1ccc(-n2ccnc2)cc1)C(C)(C)C)C(O)CNS(=O)(=O)c1ccccn1
InChIInChI=1S/C28H39N5O6S/c1-5-6-9-23(24(34)18-31-40(36,37)26-10-7-8-15-30-26)32-27(35)39-25(28(2,3)4)19-38-22-13-11-21(12-14-22)33-17-16-29-20-33/h7-8,10-17,20,23-25,31,34H,5-6,9,18-19H2,1-4H3,(H,32,35)/t23-,24?,25+/m0/s1
InChIKeyWRZJFFUFNBLOJH-QNRWSGHRSA-N
MW573.72 g/mol
LogP3.69
Rot. Bonds14

About [(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate

[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate (PubChem CID 91183215) has the molecular formula C28H39N5O6S and a molecular weight of 573.72 g/mol. Its IUPAC name is [(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
PubChem CID91183215
Molecular FormulaC28H39N5O6S
Molecular Weight573.72 g/mol
Exact Mass573.26
IUPAC Name[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](COc1ccc(-n2ccnc2)cc1)C(C)(C)C)C(O)CNS(=O)(=O)c1ccccn1
InChIInChI=1S/C28H39N5O6S/c1-5-6-9-23(24(34)18-31-40(36,37)26-10-7-8-15-30-26)32-27(35)39-25(28(2,3)4)19-38-22-13-11-21(12-14-22)33-17-16-29-20-33/h7-8,10-17,20,23-25,31,34H,5-6,9,18-19H2,1-4H3,(H,32,35)/t23-,24?,25+/m0/s1
InChIKeyWRZJFFUFNBLOJH-QNRWSGHRSA-N
XLogP3.69
TPSA144.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate with MolForge

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Related Compounds

[(1S)-1-hydroxy-2-(pyridin-2-ylsulfonylamino)ethyl] N-[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl]-N-pentylcarbamate
CID 90802092
N-[(3S)-3-amino-2-hydroxyheptyl]pyridine-2-sulfonamide
CID 71442347
[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
CID 58981732
[1-(4-butylphenoxy)-3,3-dimethylbutan-2-yl] imidazole-1-carboxylate
CID 14180192
[3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid
CID 90950360
tert-butyl N-[(2S,3S)-3-hydroxy-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate
CID 58981690
tert-butyl N-[2-hydroxy-3-(pyridin-2-ylsulfonylamino)propyl]carbamate
CID 58981687
[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate
CID 23648432
1-(4-ethoxyphenyl)imidazole;nitric acid
CID 24839007
N-(2,2-dimethoxyethyl)pyridine-2-sulfonamide
CID 86048885
1-[2-(4-imidazol-1-ylphenoxy)ethylamino]-3-phenoxypropan-2-ol
CID 14739905
N-[4-(4-imidazol-1-ylphenoxy)butyl]-1-phenylmethanesulfonamide
CID 57242122

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
The IUPAC name of [(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate (CID 91183215) is [(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate.
What is the SMILES notation for [(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
The canonical SMILES for [(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](COc1ccc(-n2ccnc2)cc1)C(C)(C)C)C(O)CNS(=O)(=O)c1ccccn1.
What is the InChIKey of [(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
The InChIKey is WRZJFFUFNBLOJH-QNRWSGHRSA-N. The full InChI is InChI=1S/C28H39N5O6S/c1-5-6-9-23(24(34)18-31-40(36,37)26-10-7-8-15-30-26)32-27(35)39-25(28(2,3)4)19-38-22-13-11-21(12-14-22)33-17-16-29-20-33/h7-8,10-17,20,23-25,31,34H,5-6,9,18-19H2,1-4H3,(H,32,35)/t23-,24?,25+/m0/s1.
What are the key properties of [(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate has a molecular weight of 573.72 g/mol, XLogP of 3.69, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl] N-[(3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 91183215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).