(4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

C31H29N3O7S — CID 19928143

IUPAC(4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCOc1ccc(COC(=O)c2ccc(C(=O)NS(=O)(=O)c3ccc(CCNC(=O)Cc4ccccc4)cc3)cn2)cc1
InChIInChI=1S/C31H29N3O7S/c1-40-26-12-7-24(8-13-26)21-41-31(37)28-16-11-25(20-33-28)30(36)34-42(38,39)27-14-9-22(10-15-27)17-18-32-29(35)19-23-5-3-2-4-6-23/h2-16,20H,17-19,21H2,1H3,(H,32,35)(H,34,36)
InChIKeyQPJVONKHWWAEBF-UHFFFAOYSA-N
MW587.65 g/mol
LogP3.47
Rot. Bonds12

About (4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

(4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (PubChem CID 19928143) has the molecular formula C31H29N3O7S and a molecular weight of 587.65 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
PubChem CID19928143
Molecular FormulaC31H29N3O7S
Molecular Weight587.65 g/mol
Exact Mass587.17
IUPAC Name(4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCOc1ccc(COC(=O)c2ccc(C(=O)NS(=O)(=O)c3ccc(CCNC(=O)Cc4ccccc4)cc3)cn2)cc1
InChIInChI=1S/C31H29N3O7S/c1-40-26-12-7-24(8-13-26)21-41-31(37)28-16-11-25(20-33-28)30(36)34-42(38,39)27-14-9-22(10-15-27)17-18-32-29(35)19-23-5-3-2-4-6-23/h2-16,20H,17-19,21H2,1H3,(H,32,35)(H,34,36)
InChIKeyQPJVONKHWWAEBF-UHFFFAOYSA-N
XLogP3.47
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928421
2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54366060
2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 19970641
pentan-3-yl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54157446
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970692
5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928233
propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 67712719
propyl 5-[[3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928224
propyl 5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928589
2-N-(methoxymethyl)-5-N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970509
2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 19970653

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (CID 19928143) is (4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is COc1ccc(COC(=O)c2ccc(C(=O)NS(=O)(=O)c3ccc(CCNC(=O)Cc4ccccc4)cc3)cn2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is QPJVONKHWWAEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O7S/c1-40-26-12-7-24(8-13-26)21-41-31(37)28-16-11-25(20-33-28)30(36)34-42(38,39)27-14-9-22(10-15-27)17-18-32-29(35)19-23-5-3-2-4-6-23/h2-16,20H,17-19,21H2,1H3,(H,32,35)(H,34,36).
What are the key properties of (4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
(4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 587.65 g/mol, XLogP of 3.47, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 19928143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).