propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate

C28H30N4O7S — CID 67712719

IUPACpropan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)Cc3ccccc3)cc2)cn1
InChIInChI=1S/C28H30N4O7S/c1-19(2)39-26(34)18-31-28(36)24-13-10-22(17-30-24)27(35)32-40(37,38)23-11-8-20(9-12-23)14-15-29-25(33)16-21-6-4-3-5-7-21/h3-13,17,19H,14-16,18H2,1-2H3,(H,29,33)(H,31,36)(H,32,35)
InChIKeyGVSHUCVYJPJGKO-UHFFFAOYSA-N
MW566.64 g/mol
LogP1.78
Rot. Bonds12

About propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate

propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate (PubChem CID 67712719) has the molecular formula C28H30N4O7S and a molecular weight of 566.64 g/mol. Its IUPAC name is propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
PubChem CID67712719
Molecular FormulaC28H30N4O7S
Molecular Weight566.64 g/mol
Exact Mass566.18
IUPAC Namepropan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)Cc3ccccc3)cc2)cn1
InChIInChI=1S/C28H30N4O7S/c1-19(2)39-26(34)18-31-28(36)24-13-10-22(17-30-24)27(35)32-40(37,38)23-11-8-20(9-12-23)14-15-29-25(33)16-21-6-4-3-5-7-21/h3-13,17,19H,14-16,18H2,1-2H3,(H,29,33)(H,31,36)(H,32,35)
InChIKeyGVSHUCVYJPJGKO-UHFFFAOYSA-N
XLogP1.78
TPSA160.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate 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
2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 19970653
ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 19970664
propan-2-yl 2-[[5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 67712587
2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970692
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928233
2-N-(methoxymethyl)-5-N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970509
(4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928143
2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate
CID 19970631
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate (CID 67712719) is propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate is CC(C)OC(=O)CNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)Cc3ccccc3)cc2)cn1.
What is the InChIKey of propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate?
The InChIKey is GVSHUCVYJPJGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O7S/c1-19(2)39-26(34)18-31-28(36)24-13-10-22(17-30-24)27(35)32-40(37,38)23-11-8-20(9-12-23)14-15-29-25(33)16-21-6-4-3-5-7-21/h3-13,17,19H,14-16,18H2,1-2H3,(H,29,33)(H,31,36)(H,32,35).
What are the key properties of propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate?
propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate has a molecular weight of 566.64 g/mol, XLogP of 1.78, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 67712719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).