ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate

C27H27Cl2N5O5 — CID 70202083

IUPACethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC(=O)NCc2ccncc2)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H27Cl2N5O5/c1-2-39-25(36)14-23(19-10-20(28)13-21(29)11-19)34-24(35)16-31-26(37)18-4-3-5-22(12-18)33-27(38)32-15-17-6-8-30-9-7-17/h3-13,23H,2,14-16H2,1H3,(H,31,37)(H,34,35)(H2,32,33,38)
InChIKeyWWQZKKJFXVVAMU-UHFFFAOYSA-N
MW572.45 g/mol
LogP4.25
Rot. Bonds11

About ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate

ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate (PubChem CID 70202083) has the molecular formula C27H27Cl2N5O5 and a molecular weight of 572.45 g/mol. Its IUPAC name is ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
PubChem CID70202083
Molecular FormulaC27H27Cl2N5O5
Molecular Weight572.45 g/mol
Exact Mass571.14
IUPAC Nameethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC(=O)NCc2ccncc2)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H27Cl2N5O5/c1-2-39-25(36)14-23(19-10-20(28)13-21(29)11-19)34-24(35)16-31-26(37)18-4-3-5-22(12-18)33-27(38)32-15-17-6-8-30-9-7-17/h3-13,23H,2,14-16H2,1H3,(H,31,37)(H,34,35)(H2,32,33,38)
InChIKeyWWQZKKJFXVVAMU-UHFFFAOYSA-N
XLogP4.25
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.45
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
CID 19357369
ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 20745484
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 20745476
ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 22608684
ethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
CID 20745422
ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate
CID 70198860
ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 20745446
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 70202825
ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid
CID 131721680
ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 70202176
ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 67555347

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate (CID 70202083) is ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC(=O)NCc2ccncc2)c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate?
The InChIKey is WWQZKKJFXVVAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O5/c1-2-39-25(36)14-23(19-10-20(28)13-21(29)11-19)34-24(35)16-31-26(37)18-4-3-5-22(12-18)33-27(38)32-15-17-6-8-30-9-7-17/h3-13,23H,2,14-16H2,1H3,(H,31,37)(H,34,35)(H2,32,33,38).
What are the key properties of ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate?
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate has a molecular weight of 572.45 g/mol, XLogP of 4.25, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 70202083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).