3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide

C37H41N3O5S — CID 152632899

IUPAC3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide
SMILESCC(C)(C)[C@@H](C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(NS(=O)(=O)c2ccncc2N)c1
InChIInChI=1S/C37H41N3O5S/c1-36(2,3)34(28-15-10-16-29(23-28)40-46(43,44)32-19-22-39-25-30(32)38)33-31(41)24-37(45-35(33)42,20-17-26-11-6-4-7-12-26)21-18-27-13-8-5-9-14-27/h4-16,19,22-23,25,34,40-41H,17-18,20-21,24,38H2,1-3H3/t34-/m1/s1
InChIKeyZDXGUMICQOHVJK-UUWRZZSWSA-N
MW639.82 g/mol
LogP7.36
Rot. Bonds11

About 3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide

3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide (PubChem CID 152632899) has the molecular formula C37H41N3O5S and a molecular weight of 639.82 g/mol. Its IUPAC name is 3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide.

Molecular Properties

Compound Name3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide
PubChem CID152632899
Molecular FormulaC37H41N3O5S
Molecular Weight639.82 g/mol
Exact Mass639.28
IUPAC Name3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide
SMILESCC(C)(C)[C@@H](C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(NS(=O)(=O)c2ccncc2N)c1
InChIInChI=1S/C37H41N3O5S/c1-36(2,3)34(28-15-10-16-29(23-28)40-46(43,44)32-19-22-39-25-30(32)38)33-31(41)24-37(45-35(33)42,20-17-26-11-6-4-7-12-26)21-18-27-13-8-5-9-14-27/h4-16,19,22-23,25,34,40-41H,17-18,20-21,24,38H2,1-3H3/t34-/m1/s1
InChIKeyZDXGUMICQOHVJK-UUWRZZSWSA-N
XLogP7.36
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide?
The IUPAC name of 3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide (CID 152632899) is 3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide.
What is the SMILES notation for 3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide?
The canonical SMILES for 3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide is CC(C)(C)[C@@H](C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(NS(=O)(=O)c2ccncc2N)c1.
What is the InChIKey of 3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide?
The InChIKey is ZDXGUMICQOHVJK-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H41N3O5S/c1-36(2,3)34(28-15-10-16-29(23-28)40-46(43,44)32-19-22-39-25-30(32)38)33-31(41)24-37(45-35(33)42,20-17-26-11-6-4-7-12-26)21-18-27-13-8-5-9-14-27/h4-16,19,22-23,25,34,40-41H,17-18,20-21,24,38H2,1-3H3/t34-/m1/s1.
What are the key properties of 3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide?
3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide has a molecular weight of 639.82 g/mol, XLogP of 7.36, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide is sourced from PubChem (CID 152632899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).