ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate

C26H27N5O5 — CID 22608684

IUPACethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC(=O)Nc2ccccc2)c1)c1cccnc1
InChIInChI=1S/C26H27N5O5/c1-2-36-24(33)15-22(19-9-7-13-27-16-19)31-23(32)17-28-25(34)18-8-6-12-21(14-18)30-26(35)29-20-10-4-3-5-11-20/h3-14,16,22H,2,15,17H2,1H3,(H,28,34)(H,31,32)(H2,29,30,35)
InChIKeyUXDKPFSSJVRMML-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.27
Rot. Bonds10

About ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate

ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 22608684) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID22608684
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Nameethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC(=O)Nc2ccccc2)c1)c1cccnc1
InChIInChI=1S/C26H27N5O5/c1-2-36-24(33)15-22(19-9-7-13-27-16-19)31-23(32)17-28-25(34)18-8-6-12-21(14-18)30-26(35)29-20-10-4-3-5-11-20/h3-14,16,22H,2,15,17H2,1H3,(H,28,34)(H,31,32)(H2,29,30,35)
InChIKeyUXDKPFSSJVRMML-UHFFFAOYSA-N
XLogP3.27
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 20745484
ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 20745446
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-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-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 20745449
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 20745476
ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
N-[2-(3-acetylanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705505
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate (CID 22608684) is ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC(=O)Nc2ccccc2)c1)c1cccnc1.
What is the InChIKey of ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is UXDKPFSSJVRMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-2-36-24(33)15-22(19-9-7-13-27-16-19)31-23(32)17-28-25(34)18-8-6-12-21(14-18)30-26(35)29-20-10-4-3-5-11-20/h3-14,16,22H,2,15,17H2,1H3,(H,28,34)(H,31,32)(H2,29,30,35).
What are the key properties of ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 489.53 g/mol, XLogP of 3.27, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 22608684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).