2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide

C29H38N2O7S — CID 90971403

IUPAC2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
SMILESCCCCC(NC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)C(=O)C(O)c1ccccc1
InChIInChI=1S/C29H38N2O7S/c1-2-3-14-25(28(34)27(33)23-12-8-5-9-13-23)30-29(35)24(19-26(32)31-15-17-38-18-16-31)21-39(36,37)20-22-10-6-4-7-11-22/h4-13,24-25,27,33H,2-3,14-21H2,1H3,(H,30,35)
InChIKeyUINLHSYUFFTXBU-UHFFFAOYSA-N
MW558.70 g/mol
LogP2.44
Rot. Bonds14

About 2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide

2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 90971403) has the molecular formula C29H38N2O7S and a molecular weight of 558.70 g/mol. Its IUPAC name is 2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound Name2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
PubChem CID90971403
Molecular FormulaC29H38N2O7S
Molecular Weight558.70 g/mol
Exact Mass558.24
IUPAC Name2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
SMILESCCCCC(NC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)C(=O)C(O)c1ccccc1
InChIInChI=1S/C29H38N2O7S/c1-2-3-14-25(28(34)27(33)23-12-8-5-9-13-23)30-29(35)24(19-26(32)31-15-17-38-18-16-31)21-39(36,37)20-22-10-6-4-7-11-22/h4-13,24-25,27,33H,2-3,14-21H2,1H3,(H,30,35)
InChIKeyUINLHSYUFFTXBU-UHFFFAOYSA-N
XLogP2.44
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of 2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide (CID 90971403) is 2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for 2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for 2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide is CCCCC(NC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)C(=O)C(O)c1ccccc1.
What is the InChIKey of 2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is UINLHSYUFFTXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O7S/c1-2-3-14-25(28(34)27(33)23-12-8-5-9-13-23)30-29(35)24(19-26(32)31-15-17-38-18-16-31)21-39(36,37)20-22-10-6-4-7-11-22/h4-13,24-25,27,33H,2-3,14-21H2,1H3,(H,30,35).
What are the key properties of 2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide?
2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 558.70 g/mol, XLogP of 2.44, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 90971403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).