ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate

C23H23Cl2N3O4 — CID 69375736

IUPACethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC1=CC(=O)CCC1
InChIInChI=1S/C23H23Cl2N3O4/c1-2-32-23(31)20(27-16-4-3-5-17(29)11-16)10-14-6-8-15(9-7-14)28-22(30)21-18(24)12-26-13-19(21)25/h6-9,11-13,20,27H,2-5,10H2,1H3,(H,28,30)/t20-/m0/s1
InChIKeyJDKDVXCOKJFDEK-FQEVSTJZSA-N
MW476.36 g/mol
LogP4.34
Rot. Bonds8

About ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate

ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate (PubChem CID 69375736) has the molecular formula C23H23Cl2N3O4 and a molecular weight of 476.36 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate
PubChem CID69375736
Molecular FormulaC23H23Cl2N3O4
Molecular Weight476.36 g/mol
Exact Mass475.11
IUPAC Nameethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC1=CC(=O)CCC1
InChIInChI=1S/C23H23Cl2N3O4/c1-2-32-23(31)20(27-16-4-3-5-17(29)11-16)10-14-6-8-15(9-7-14)28-22(30)21-18(24)12-26-13-19(21)25/h6-9,11-13,20,27H,2-5,10H2,1H3,(H,28,30)/t20-/m0/s1
InChIKeyJDKDVXCOKJFDEK-FQEVSTJZSA-N
XLogP4.34
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 12986828
ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 87826090
ethyl 2-[(7-acetyl-2-bromo-3-oxo-7-azaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 142698000
ethyl 2-[[5-chloro-4-(1-sulfanylpropyl)-2-pyridinyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 87940796
ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1-methyl-2H-pyridin-3-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoate iodide
CID 131724830
methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoate
CID 11168561
ethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 141067849
methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate
CID 11179849
ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate
CID 87582441
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate
CID 87582387
ethyl (2S)-2-[(2-chloro-3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 90984139

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate?
The IUPAC name of ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate (CID 69375736) is ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate?
The canonical SMILES for ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate is CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC1=CC(=O)CCC1.
What is the InChIKey of ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate?
The InChIKey is JDKDVXCOKJFDEK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23Cl2N3O4/c1-2-32-23(31)20(27-16-4-3-5-17(29)11-16)10-14-6-8-15(9-7-14)28-22(30)21-18(24)12-26-13-19(21)25/h6-9,11-13,20,27H,2-5,10H2,1H3,(H,28,30)/t20-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate?
ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate has a molecular weight of 476.36 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate is sourced from PubChem (CID 69375736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).