ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate

C22H25Cl2N5O4 — CID 20745476

IUPACethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(N/C(N)=N/C)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H25Cl2N5O4/c1-3-33-20(31)11-18(14-7-15(23)10-16(24)8-14)29-19(30)12-27-21(32)13-5-4-6-17(9-13)28-22(25)26-2/h4-10,18H,3,11-12H2,1-2H3,(H,27,32)(H,29,30)(H3,25,26,28)
InChIKeyVCSMDTCQIKMFGR-UHFFFAOYSA-N
MW494.38 g/mol
LogP2.89
Rot. Bonds9

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

ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate (PubChem CID 20745476) has the molecular formula C22H25Cl2N5O4 and a molecular weight of 494.38 g/mol. Its IUPAC name is ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate
PubChem CID20745476
Molecular FormulaC22H25Cl2N5O4
Molecular Weight494.38 g/mol
Exact Mass493.13
IUPAC Nameethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(N/C(N)=N/C)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H25Cl2N5O4/c1-3-33-20(31)11-18(14-7-15(23)10-16(24)8-14)29-19(30)12-27-21(32)13-5-4-6-17(9-13)28-22(25)26-2/h4-10,18H,3,11-12H2,1-2H3,(H,27,32)(H,29,30)(H3,25,26,28)
InChIKeyVCSMDTCQIKMFGR-UHFFFAOYSA-N
XLogP2.89
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]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-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 70202083
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 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 20745446
ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 22608684
ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate
CID 19357362
ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 56616485
ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 20745484
ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 54365311
ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 20745449
ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
N-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid
CID 20745136

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate (CID 20745476) is ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(N/C(N)=N/C)c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate?
The InChIKey is VCSMDTCQIKMFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O4/c1-3-33-20(31)11-18(14-7-15(23)10-16(24)8-14)29-19(30)12-27-21(32)13-5-4-6-17(9-13)28-22(25)26-2/h4-10,18H,3,11-12H2,1-2H3,(H,27,32)(H,29,30)(H3,25,26,28).
What are the key properties of ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate?
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate has a molecular weight of 494.38 g/mol, XLogP of 2.89, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 20745476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).