N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide

C29H35N3O5S — CID 66601004

IUPACN-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@](CC(C)(C)NS(C)(=O)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C29H35N3O5S/c1-21(22-11-13-23(14-12-22)24-15-17-31(4)26(33)19-24)32-18-16-29(37-27(32)34,25-9-7-6-8-10-25)20-28(2,3)30-38(5,35)36/h6-15,17,19,21,30H,16,18,20H2,1-5H3/t21-,29-/m0/s1
InChIKeyCAEOOKKRMGTKDA-LGGPFLRQSA-N
MW537.68 g/mol
LogP4.57
Rot. Bonds8

About N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide

N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide (PubChem CID 66601004) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide
PubChem CID66601004
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC NameN-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@](CC(C)(C)NS(C)(=O)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C29H35N3O5S/c1-21(22-11-13-23(14-12-22)24-15-17-31(4)26(33)19-24)32-18-16-29(37-27(32)34,25-9-7-6-8-10-25)20-28(2,3)30-38(5,35)36/h6-15,17,19,21,30H,16,18,20H2,1-5H3/t21-,29-/m0/s1
InChIKeyCAEOOKKRMGTKDA-LGGPFLRQSA-N
XLogP4.57
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide?
The IUPAC name of N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide (CID 66601004) is N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide is C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@](CC(C)(C)NS(C)(=O)=O)(c2ccccc2)OC1=O.
What is the InChIKey of N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide?
The InChIKey is CAEOOKKRMGTKDA-LGGPFLRQSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-21(22-11-13-23(14-12-22)24-15-17-31(4)26(33)19-24)32-18-16-29(37-27(32)34,25-9-7-6-8-10-25)20-28(2,3)30-38(5,35)36/h6-15,17,19,21,30H,16,18,20H2,1-5H3/t21-,29-/m0/s1.
What are the key properties of N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide?
N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide has a molecular weight of 537.68 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[(6S)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 66601004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).