ethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate

C22H23Cl2N7O4 — CID 20745422

IUPACethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(Nc2n[nH]c(N)n2)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H23Cl2N7O4/c1-2-35-19(33)10-17(13-6-14(23)9-15(24)7-13)28-18(32)11-26-20(34)12-4-3-5-16(8-12)27-22-29-21(25)30-31-22/h3-9,17H,2,10-11H2,1H3,(H,26,34)(H,28,32)(H4,25,27,29,30,31)
InChIKeyMMARVRYEFVOKDW-UHFFFAOYSA-N
MW520.38 g/mol
LogP2.98
Rot. Bonds10

About ethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate

ethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate (PubChem CID 20745422) has the molecular formula C22H23Cl2N7O4 and a molecular weight of 520.38 g/mol. Its IUPAC name is ethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
PubChem CID20745422
Molecular FormulaC22H23Cl2N7O4
Molecular Weight520.38 g/mol
Exact Mass519.12
IUPAC Nameethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(Nc2n[nH]c(N)n2)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H23Cl2N7O4/c1-2-35-19(33)10-17(13-6-14(23)9-15(24)7-13)28-18(32)11-26-20(34)12-4-3-5-16(8-12)27-22-29-21(25)30-31-22/h3-9,17H,2,10-11H2,1H3,(H,26,34)(H,28,32)(H4,25,27,29,30,31)
InChIKeyMMARVRYEFVOKDW-UHFFFAOYSA-N
XLogP2.98
TPSA164.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.38
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 20745476
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 70202083
ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
CID 19357369
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 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 22608684
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
3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate
CID 22608527
ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 20745484
(3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 72948600
ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 20745446
3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 131721694
3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 22608360

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate?
The IUPAC name of 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) is ethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate.
What is the SMILES notation for ethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate?
The canonical SMILES for ethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(Nc2n[nH]c(N)n2)c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate?
The InChIKey is MMARVRYEFVOKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N7O4/c1-2-35-19(33)10-17(13-6-14(23)9-15(24)7-13)28-18(32)11-26-20(34)12-4-3-5-16(8-12)27-22-29-21(25)30-31-22/h3-9,17H,2,10-11H2,1H3,(H,26,34)(H,28,32)(H4,25,27,29,30,31).
What are the key properties of ethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate?
ethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate has a molecular weight of 520.38 g/mol, XLogP of 2.98, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate is sourced from PubChem (CID 20745422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).