4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid

C42H39N5O7S2 — CID 68841191

IUPAC4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid
SMILESCCN(CC)C(=O)C(c1cccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)n1)C(C(=O)O)c1cccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C42H39N5O7S2/c1-3-47(4-2)41(48)39(35-17-11-19-37(43-35)45-55(51,52)33-25-21-31(22-26-33)29-13-7-5-8-14-29)40(42(49)50)36-18-12-20-38(44-36)46-56(53,54)34-27-23-32(24-28-34)30-15-9-6-10-16-30/h5-28,39-40H,3-4H2,1-2H3,(H,43,45)(H,44,46)(H,49,50)
InChIKeyFGXNROQIIBXBCC-UHFFFAOYSA-N
MW789.94 g/mol
LogP7.23
Rot. Bonds15

About 4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid

4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid (PubChem CID 68841191) has the molecular formula C42H39N5O7S2 and a molecular weight of 789.94 g/mol. Its IUPAC name is 4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid.

Molecular Properties

Compound Name4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid
PubChem CID68841191
Molecular FormulaC42H39N5O7S2
Molecular Weight789.94 g/mol
Exact Mass789.23
IUPAC Name4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid
SMILESCCN(CC)C(=O)C(c1cccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)n1)C(C(=O)O)c1cccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C42H39N5O7S2/c1-3-47(4-2)41(48)39(35-17-11-19-37(43-35)45-55(51,52)33-25-21-31(22-26-33)29-13-7-5-8-14-29)40(42(49)50)36-18-12-20-38(44-36)46-56(53,54)34-27-23-32(24-28-34)30-15-9-6-10-16-30/h5-28,39-40H,3-4H2,1-2H3,(H,43,45)(H,44,46)(H,49,50)
InChIKeyFGXNROQIIBXBCC-UHFFFAOYSA-N
XLogP7.23
TPSA175.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.94
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid?
The IUPAC name of 4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid (CID 68841191) is 4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid.
What is the SMILES notation for 4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid?
The canonical SMILES for 4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid is CCN(CC)C(=O)C(c1cccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)n1)C(C(=O)O)c1cccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid?
The InChIKey is FGXNROQIIBXBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N5O7S2/c1-3-47(4-2)41(48)39(35-17-11-19-37(43-35)45-55(51,52)33-25-21-31(22-26-33)29-13-7-5-8-14-29)40(42(49)50)36-18-12-20-38(44-36)46-56(53,54)34-27-23-32(24-28-34)30-15-9-6-10-16-30/h5-28,39-40H,3-4H2,1-2H3,(H,43,45)(H,44,46)(H,49,50).
What are the key properties of 4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid?
4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid has a molecular weight of 789.94 g/mol, XLogP of 7.23, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-4-oxo-2,3-bis[6-[(4-phenylphenyl)sulfonylamino]-2-pyridinyl]butanoic acid is sourced from PubChem (CID 68841191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).