ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate

C28H28Cl2N4O5 — CID 19357369

IUPACethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC(=O)NCc2ccccc2)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H28Cl2N4O5/c1-2-39-26(36)15-24(20-11-21(29)14-22(30)12-20)34-25(35)17-31-27(37)19-9-6-10-23(13-19)33-28(38)32-16-18-7-4-3-5-8-18/h3-14,24H,2,15-17H2,1H3,(H,31,37)(H,34,35)(H2,32,33,38)
InChIKeyAAAZHEAJFVGXJM-UHFFFAOYSA-N
MW571.46 g/mol
LogP4.86
Rot. Bonds11

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

ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate (PubChem CID 19357369) has the molecular formula C28H28Cl2N4O5 and a molecular weight of 571.46 g/mol. Its IUPAC name is ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
PubChem CID19357369
Molecular FormulaC28H28Cl2N4O5
Molecular Weight571.46 g/mol
Exact Mass570.14
IUPAC Nameethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC(=O)NCc2ccccc2)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H28Cl2N4O5/c1-2-39-26(36)15-24(20-11-21(29)14-22(30)12-20)34-25(35)17-31-27(37)19-9-6-10-23(13-19)33-28(38)32-16-18-7-4-3-5-8-18/h3-14,24H,2,15-17H2,1H3,(H,31,37)(H,34,35)(H2,32,33,38)
InChIKeyAAAZHEAJFVGXJM-UHFFFAOYSA-N
XLogP4.86
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.46
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 70202083
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 20745476
ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate
CID 70198860
ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 20745484
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
N-(2-amino-2-oxoethyl)-3-(benzylcarbamoylamino)benzamide
CID 141029979
ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 20745446
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923
ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride
CID 158689603
ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
CID 70109243
3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid
CID 19076827

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate?
The IUPAC name of ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate (CID 19357369) is ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate.
What is the SMILES notation for ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate?
The canonical SMILES for ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC(=O)NCc2ccccc2)c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate?
The InChIKey is AAAZHEAJFVGXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O5/c1-2-39-26(36)15-24(20-11-21(29)14-22(30)12-20)34-25(35)17-31-27(37)19-9-6-10-23(13-19)33-28(38)32-16-18-7-4-3-5-8-18/h3-14,24H,2,15-17H2,1H3,(H,31,37)(H,34,35)(H2,32,33,38).
What are the key properties of ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate?
ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate has a molecular weight of 571.46 g/mol, XLogP of 4.86, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate is sourced from PubChem (CID 19357369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).