N-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide

C29H38N2O7S — CID 69437653

IUPACN-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
SMILESCCCCC(NC(=O)C(CC(=O)N1CCOCC1)C(c1ccccc1)S(C)(=O)=O)C(O)C(=O)c1ccccc1
InChIInChI=1S/C29H38N2O7S/c1-3-4-15-24(27(34)26(33)21-11-7-5-8-12-21)30-29(35)23(20-25(32)31-16-18-38-19-17-31)28(39(2,36)37)22-13-9-6-10-14-22/h5-14,23-24,27-28,34H,3-4,15-20H2,1-2H3,(H,30,35)
InChIKeyFNAWSLUTFUUMJG-UHFFFAOYSA-N
MW558.70 g/mol
LogP2.56
Rot. Bonds13

About N-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide

N-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 69437653) has the molecular formula C29H38N2O7S and a molecular weight of 558.70 g/mol. Its IUPAC name is N-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound NameN-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
PubChem CID69437653
Molecular FormulaC29H38N2O7S
Molecular Weight558.70 g/mol
Exact Mass558.24
IUPAC NameN-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
SMILESCCCCC(NC(=O)C(CC(=O)N1CCOCC1)C(c1ccccc1)S(C)(=O)=O)C(O)C(=O)c1ccccc1
InChIInChI=1S/C29H38N2O7S/c1-3-4-15-24(27(34)26(33)21-11-7-5-8-12-21)30-29(35)23(20-25(32)31-16-18-38-19-17-31)28(39(2,36)37)22-13-9-6-10-14-22/h5-14,23-24,27-28,34H,3-4,15-20H2,1-2H3,(H,30,35)
InChIKeyFNAWSLUTFUUMJG-UHFFFAOYSA-N
XLogP2.56
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of N-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide (CID 69437653) is N-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for N-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for N-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide is CCCCC(NC(=O)C(CC(=O)N1CCOCC1)C(c1ccccc1)S(C)(=O)=O)C(O)C(=O)c1ccccc1.
What is the InChIKey of N-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is FNAWSLUTFUUMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O7S/c1-3-4-15-24(27(34)26(33)21-11-7-5-8-12-21)30-29(35)23(20-25(32)31-16-18-38-19-17-31)28(39(2,36)37)22-13-9-6-10-14-22/h5-14,23-24,27-28,34H,3-4,15-20H2,1-2H3,(H,30,35).
What are the key properties of N-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide?
N-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 558.70 g/mol, XLogP of 2.56, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 69437653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).