ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate

C28H29ClN4O5 — CID 70198860

IUPACethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate
SMILESCCOC(=O)C(Cc1cccc(Cl)c1)NC(=O)CNC(=O)c1cccc(NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C28H29ClN4O5/c1-2-38-27(36)24(15-20-10-6-12-22(29)14-20)33-25(34)18-30-26(35)21-11-7-13-23(16-21)32-28(37)31-17-19-8-4-3-5-9-19/h3-14,16,24H,2,15,17-18H2,1H3,(H,30,35)(H,33,34)(H2,31,32,37)
InChIKeyOJQGAWICRNSOGZ-UHFFFAOYSA-N
MW537.02 g/mol
LogP3.68
Rot. Bonds11

About ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate

ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate (PubChem CID 70198860) has the molecular formula C28H29ClN4O5 and a molecular weight of 537.02 g/mol. Its IUPAC name is ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate
PubChem CID70198860
Molecular FormulaC28H29ClN4O5
Molecular Weight537.02 g/mol
Exact Mass536.18
IUPAC Nameethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate
SMILESCCOC(=O)C(Cc1cccc(Cl)c1)NC(=O)CNC(=O)c1cccc(NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C28H29ClN4O5/c1-2-38-27(36)24(15-20-10-6-12-22(29)14-20)33-25(34)18-30-26(35)21-11-7-13-23(16-21)32-28(37)31-17-19-8-4-3-5-9-19/h3-14,16,24H,2,15,17-18H2,1H3,(H,30,35)(H,33,34)(H2,31,32,37)
InChIKeyOJQGAWICRNSOGZ-UHFFFAOYSA-N
XLogP3.68
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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
N-(2-amino-2-oxoethyl)-3-(benzylcarbamoylamino)benzamide
CID 141029979
3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 70202825
3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide
CID 55868514
ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
CID 70109243
2-[(3-chlorophenyl)methylcarbamoylamino]-N-phenylacetamide
CID 110304605
ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 20745484
3-(benzylcarbamoylamino)-N-(4-propylphenyl)benzamide
CID 20667039
1-benzyl-3-(3-propanoylphenyl)urea
CID 141242249
methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513
N-benzyl-3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]benzamide
CID 28638799

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate?
The IUPAC name of ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate (CID 70198860) is ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate.
What is the SMILES notation for ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate?
The canonical SMILES for ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate is CCOC(=O)C(Cc1cccc(Cl)c1)NC(=O)CNC(=O)c1cccc(NC(=O)NCc2ccccc2)c1.
What is the InChIKey of ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate?
The InChIKey is OJQGAWICRNSOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O5/c1-2-38-27(36)24(15-20-10-6-12-22(29)14-20)33-25(34)18-30-26(35)21-11-7-13-23(16-21)32-28(37)31-17-19-8-4-3-5-9-19/h3-14,16,24H,2,15,17-18H2,1H3,(H,30,35)(H,33,34)(H2,31,32,37).
What are the key properties of ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate?
ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate has a molecular weight of 537.02 g/mol, XLogP of 3.68, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate is sourced from PubChem (CID 70198860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).