benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate

C27H28N4O8S — CID 19970466

IUPACbenzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
SMILESCCOCCNC(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)NCC(=O)OCc3ccccc3)nc2)cc1
InChIInChI=1S/C27H28N4O8S/c1-2-38-15-14-28-25(33)20-8-11-22(12-9-20)40(36,37)31-26(34)21-10-13-23(29-16-21)27(35)30-17-24(32)39-18-19-6-4-3-5-7-19/h3-13,16H,2,14-15,17-18H2,1H3,(H,28,33)(H,30,35)(H,31,34)
InChIKeyNIYAPVGEQWWBFD-UHFFFAOYSA-N
MW568.61 g/mol
LogP1.44
Rot. Bonds13

About benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate

benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate (PubChem CID 19970466) has the molecular formula C27H28N4O8S and a molecular weight of 568.61 g/mol. Its IUPAC name is benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
PubChem CID19970466
Molecular FormulaC27H28N4O8S
Molecular Weight568.61 g/mol
Exact Mass568.16
IUPAC Namebenzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
SMILESCCOCCNC(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)NCC(=O)OCc3ccccc3)nc2)cc1
InChIInChI=1S/C27H28N4O8S/c1-2-38-15-14-28-25(33)20-8-11-22(12-9-20)40(36,37)31-26(34)21-10-13-23(29-16-21)27(35)30-17-24(32)39-18-19-6-4-3-5-7-19/h3-13,16H,2,14-15,17-18H2,1H3,(H,28,33)(H,30,35)(H,31,34)
InChIKeyNIYAPVGEQWWBFD-UHFFFAOYSA-N
XLogP1.44
TPSA169.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 19970664
2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate
CID 19970564
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70213122
2-N-(methoxymethyl)-5-N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970509
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
propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 67712719
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
ethyl 5-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928116
sodium (2-methoxy-2-oxoethyl)-[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]azanide
CID 139630422
2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 19970641

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate?
The IUPAC name of benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate (CID 19970466) is benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate is CCOCCNC(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)NCC(=O)OCc3ccccc3)nc2)cc1.
What is the InChIKey of benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate?
The InChIKey is NIYAPVGEQWWBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O8S/c1-2-38-15-14-28-25(33)20-8-11-22(12-9-20)40(36,37)31-26(34)21-10-13-23(29-16-21)27(35)30-17-24(32)39-18-19-6-4-3-5-7-19/h3-13,16H,2,14-15,17-18H2,1H3,(H,28,33)(H,30,35)(H,31,34).
What are the key properties of benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate?
benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate has a molecular weight of 568.61 g/mol, XLogP of 1.44, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 19970466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).