2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid

C26H26N4O7S — CID 19970653

IUPAC2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCc3ccccc3)cc2)cn1
InChIInChI=1S/C26H26N4O7S/c31-23(13-8-18-4-2-1-3-5-18)27-15-14-19-6-10-21(11-7-19)38(36,37)30-25(34)20-9-12-22(28-16-20)26(35)29-17-24(32)33/h1-7,9-12,16H,8,13-15,17H2,(H,27,31)(H,29,35)(H,30,34)(H,32,33)
InChIKeyCGBCUOWJOABESV-UHFFFAOYSA-N
MW538.58 g/mol
LogP1.31
Rot. Bonds12

About 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid

2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 19970653) has the molecular formula C26H26N4O7S and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
PubChem CID19970653
Molecular FormulaC26H26N4O7S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC Name2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCc3ccccc3)cc2)cn1
InChIInChI=1S/C26H26N4O7S/c31-23(13-8-18-4-2-1-3-5-18)27-15-14-19-6-10-21(11-7-19)38(36,37)30-25(34)20-9-12-22(28-16-20)26(35)29-17-24(32)33/h1-7,9-12,16H,8,13-15,17H2,(H,27,31)(H,29,35)(H,30,34)(H,32,33)
InChIKeyCGBCUOWJOABESV-UHFFFAOYSA-N
XLogP1.31
TPSA171.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 19970641
5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928233
2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970692
propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 67712719
2-[[5-[[4-[2-(cyclohexanecarbonylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 19970699
ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 19970664
2-N-(methoxymethyl)-5-N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970509
5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide
CID 19970568
methyl 5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928421
2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate
CID 19970564
(4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928143
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid (CID 19970653) is 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCc3ccccc3)cc2)cn1.
What is the InChIKey of 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is CGBCUOWJOABESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O7S/c31-23(13-8-18-4-2-1-3-5-18)27-15-14-19-6-10-21(11-7-19)38(36,37)30-25(34)20-9-12-22(28-16-20)26(35)29-17-24(32)33/h1-7,9-12,16H,8,13-15,17H2,(H,27,31)(H,29,35)(H,30,34)(H,32,33).
What are the key properties of 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid?
2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 538.58 g/mol, XLogP of 1.31, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 19970653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).