(2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide

C39H47N3O9S2 — CID 87327740

IUPAC(2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide
SMILESC[C@@](CCn1ccc(-c2ccccc2)cc1=O)(CN(OC1CCCCO1)C(=O)[C@@](C)(CCn1ccc(-c2ccccc2)cc1=O)S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C39H47N3O9S2/c1-38(52(3,46)47,20-24-40-22-18-32(27-34(40)43)30-13-7-5-8-14-30)29-42(51-36-17-11-12-26-50-36)37(45)39(2,53(4,48)49)21-25-41-23-19-33(28-35(41)44)31-15-9-6-10-16-31/h5-10,13-16,18-19,22-23,27-28,36H,11-12,17,20-21,24-26,29H2,1-4H3/t36?,38-,39-/m1/s1
InChIKeyAEFCMIPCGGIGDK-CDICSZDJSA-N
MW765.95 g/mol
LogP4.72
Rot. Bonds15

About (2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide

(2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide (PubChem CID 87327740) has the molecular formula C39H47N3O9S2 and a molecular weight of 765.95 g/mol. Its IUPAC name is (2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide
PubChem CID87327740
Molecular FormulaC39H47N3O9S2
Molecular Weight765.95 g/mol
Exact Mass765.28
IUPAC Name(2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide
SMILESC[C@@](CCn1ccc(-c2ccccc2)cc1=O)(CN(OC1CCCCO1)C(=O)[C@@](C)(CCn1ccc(-c2ccccc2)cc1=O)S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C39H47N3O9S2/c1-38(52(3,46)47,20-24-40-22-18-32(27-34(40)43)30-13-7-5-8-14-30)29-42(51-36-17-11-12-26-50-36)37(45)39(2,53(4,48)49)21-25-41-23-19-33(28-35(41)44)31-15-9-6-10-16-31/h5-10,13-16,18-19,22-23,27-28,36H,11-12,17,20-21,24-26,29H2,1-4H3/t36?,38-,39-/m1/s1
InChIKeyAEFCMIPCGGIGDK-CDICSZDJSA-N
XLogP4.72
TPSA151.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.95
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide with MolForge

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Launch Full Analysis

Related Compounds

N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide
CID 175833618
(2R)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-4-[2-oxo-4-(2-phenylethyl)-1-pyridinyl]butanamide
CID 86671911
(2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671946
(2R)-4-[4-[2-fluoro-3-methyl-4-(oxan-2-yloxy)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671926
4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 123202291
2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide
CID 175833599
(2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671923
(2R)-4-(3,5-difluoro-2-oxo-4-phenyl-1-pyridinyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 88880218
N-hydroxy-4-[4-[4-(4-hydroxycyclohexyl)oxyphenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 140597344
2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86668756
4-[4-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90115848
N-hydroxy-4-[4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 140640861

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide?
The IUPAC name of (2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide (CID 87327740) is (2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide.
What is the SMILES notation for (2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide?
The canonical SMILES for (2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide is C[C@@](CCn1ccc(-c2ccccc2)cc1=O)(CN(OC1CCCCO1)C(=O)[C@@](C)(CCn1ccc(-c2ccccc2)cc1=O)S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of (2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide?
The InChIKey is AEFCMIPCGGIGDK-CDICSZDJSA-N. The full InChI is InChI=1S/C39H47N3O9S2/c1-38(52(3,46)47,20-24-40-22-18-32(27-34(40)43)30-13-7-5-8-14-30)29-42(51-36-17-11-12-26-50-36)37(45)39(2,53(4,48)49)21-25-41-23-19-33(28-35(41)44)31-15-9-6-10-16-31/h5-10,13-16,18-19,22-23,27-28,36H,11-12,17,20-21,24-26,29H2,1-4H3/t36?,38-,39-/m1/s1.
What are the key properties of (2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide?
(2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide has a molecular weight of 765.95 g/mol, XLogP of 4.72, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide is sourced from PubChem (CID 87327740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).