ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate

C26H26N4O7S — CID 19970664

IUPACethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)cc2)cn1
InChIInChI=1S/C26H26N4O7S/c1-2-37-23(31)17-29-26(34)22-13-10-20(16-28-22)25(33)30-38(35,36)21-11-8-19(9-12-21)24(32)27-15-14-18-6-4-3-5-7-18/h3-13,16H,2,14-15,17H2,1H3,(H,27,32)(H,29,34)(H,30,33)
InChIKeyBFDGSSHXMDPDSW-UHFFFAOYSA-N
MW538.58 g/mol
LogP1.47
Rot. Bonds11

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

ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate (PubChem CID 19970664) has the molecular formula C26H26N4O7S and a molecular weight of 538.58 g/mol. Its IUPAC name is ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
PubChem CID19970664
Molecular FormulaC26H26N4O7S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC Nameethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)cc2)cn1
InChIInChI=1S/C26H26N4O7S/c1-2-37-23(31)17-29-26(34)22-13-10-20(16-28-22)25(33)30-38(35,36)21-11-8-19(9-12-21)24(32)27-15-14-18-6-4-3-5-7-18/h3-13,16H,2,14-15,17H2,1H3,(H,27,32)(H,29,34)(H,30,33)
InChIKeyBFDGSSHXMDPDSW-UHFFFAOYSA-N
XLogP1.47
TPSA160.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate with MolForge

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Related Compounds

benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 19970466
2-N-(methoxymethyl)-5-N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970509
2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate
CID 19970564
propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 67712719
2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 19970641
sodium (2-methoxy-2-oxoethyl)-[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]azanide
CID 139630422
2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 19970653
2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970692
5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928149
N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonyl-6-(phenylmethoxymethyl)pyridine-3-carboxamide
CID 139634763
propan-2-yl 2-[[5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 67712587
propyl 5-[[3-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928441

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate (CID 19970664) is ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)cc2)cn1.
What is the InChIKey of ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate?
The InChIKey is BFDGSSHXMDPDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O7S/c1-2-37-23(31)17-29-26(34)22-13-10-20(16-28-22)25(33)30-38(35,36)21-11-8-19(9-12-21)24(32)27-15-14-18-6-4-3-5-7-18/h3-13,16H,2,14-15,17H2,1H3,(H,27,32)(H,29,34)(H,30,33).
What are the key properties of ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate?
ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate has a molecular weight of 538.58 g/mol, XLogP of 1.47, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 19970664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).