N-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide

C29H35N3O5S — CID 54688066

IUPACN-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCCC[C@]1(CCc2ccccc2)CC(O)=C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
InChIInChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,31,33H,4-5,14-16,18H2,1-3H3/t24-,29-/m0/s1
InChIKeyLRGGJJZCDSKECU-OUTSHDOLSA-N
MW537.68 g/mol
LogP5.65
Rot. Bonds11

About N-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide

N-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 54688066) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is N-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID54688066
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC NameN-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCCC[C@]1(CCc2ccccc2)CC(O)=C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
InChIInChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,31,33H,4-5,14-16,18H2,1-3H3/t24-,29-/m0/s1
InChIKeyLRGGJJZCDSKECU-OUTSHDOLSA-N
XLogP5.65
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 54688066) is N-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide is CCC[C@]1(CCc2ccccc2)CC(O)=C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1.
What is the InChIKey of N-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is LRGGJJZCDSKECU-OUTSHDOLSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,31,33H,4-5,14-16,18H2,1-3H3/t24-,29-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 537.68 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 54688066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).