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

C28H39N5O6S — CID 90802092

IUPAC[(1S)-1-hydroxy-2-(pyridin-2-ylsulfonylamino)ethyl] N-[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl]-N-pentylcarbamate
SMILESCCCCCN(C(=O)O[C@H](O)CNS(=O)(=O)c1ccccn1)[C@H](COc1ccc(-n2ccnc2)cc1)C(C)(C)C
InChIInChI=1S/C28H39N5O6S/c1-5-6-9-17-33(27(35)39-26(34)19-31-40(36,37)25-10-7-8-15-30-25)24(28(2,3)4)20-38-23-13-11-22(12-14-23)32-18-16-29-21-32/h7-8,10-16,18,21,24,26,31,34H,5-6,9,17,19-20H2,1-4H3/t24-,26+/m1/s1
InChIKeyOHXJCMKDIOUETI-RSXGOPAZSA-N
MW573.72 g/mol
LogP3.99
Rot. Bonds14

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

[(1S)-1-hydroxy-2-(pyridin-2-ylsulfonylamino)ethyl] N-[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl]-N-pentylcarbamate (PubChem CID 90802092) has the molecular formula C28H39N5O6S and a molecular weight of 573.72 g/mol. Its IUPAC name is [(1S)-1-hydroxy-2-(pyridin-2-ylsulfonylamino)ethyl] N-[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl]-N-pentylcarbamate.

Molecular Properties

Compound Name[(1S)-1-hydroxy-2-(pyridin-2-ylsulfonylamino)ethyl] N-[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl]-N-pentylcarbamate
PubChem CID90802092
Molecular FormulaC28H39N5O6S
Molecular Weight573.72 g/mol
Exact Mass573.26
IUPAC Name[(1S)-1-hydroxy-2-(pyridin-2-ylsulfonylamino)ethyl] N-[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl]-N-pentylcarbamate
SMILESCCCCCN(C(=O)O[C@H](O)CNS(=O)(=O)c1ccccn1)[C@H](COc1ccc(-n2ccnc2)cc1)C(C)(C)C
InChIInChI=1S/C28H39N5O6S/c1-5-6-9-17-33(27(35)39-26(34)19-31-40(36,37)25-10-7-8-15-30-25)24(28(2,3)4)20-38-23-13-11-22(12-14-23)32-18-16-29-21-32/h7-8,10-16,18,21,24,26,31,34H,5-6,9,17,19-20H2,1-4H3/t24-,26+/m1/s1
InChIKeyOHXJCMKDIOUETI-RSXGOPAZSA-N
XLogP3.99
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-hydroxy-2-(pyridin-2-ylsulfonylamino)ethyl] N-[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl]-N-pentylcarbamate?
The IUPAC name of [(1S)-1-hydroxy-2-(pyridin-2-ylsulfonylamino)ethyl] N-[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl]-N-pentylcarbamate (CID 90802092) is [(1S)-1-hydroxy-2-(pyridin-2-ylsulfonylamino)ethyl] N-[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl]-N-pentylcarbamate.
What is the SMILES notation for [(1S)-1-hydroxy-2-(pyridin-2-ylsulfonylamino)ethyl] N-[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl]-N-pentylcarbamate?
The canonical SMILES for [(1S)-1-hydroxy-2-(pyridin-2-ylsulfonylamino)ethyl] N-[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl]-N-pentylcarbamate is CCCCCN(C(=O)O[C@H](O)CNS(=O)(=O)c1ccccn1)[C@H](COc1ccc(-n2ccnc2)cc1)C(C)(C)C.
What is the InChIKey of [(1S)-1-hydroxy-2-(pyridin-2-ylsulfonylamino)ethyl] N-[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl]-N-pentylcarbamate?
The InChIKey is OHXJCMKDIOUETI-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H39N5O6S/c1-5-6-9-17-33(27(35)39-26(34)19-31-40(36,37)25-10-7-8-15-30-25)24(28(2,3)4)20-38-23-13-11-22(12-14-23)32-18-16-29-21-32/h7-8,10-16,18,21,24,26,31,34H,5-6,9,17,19-20H2,1-4H3/t24-,26+/m1/s1.
What are the key properties of [(1S)-1-hydroxy-2-(pyridin-2-ylsulfonylamino)ethyl] N-[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl]-N-pentylcarbamate?
[(1S)-1-hydroxy-2-(pyridin-2-ylsulfonylamino)ethyl] N-[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl]-N-pentylcarbamate has a molecular weight of 573.72 g/mol, XLogP of 3.99, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-hydroxy-2-(pyridin-2-ylsulfonylamino)ethyl] N-[(2S)-1-(4-imidazol-1-ylphenoxy)-3,3-dimethylbutan-2-yl]-N-pentylcarbamate is sourced from PubChem (CID 90802092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).