ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate

C33H41N4O8P — CID 87211606

IUPACethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(CP(=O)(OCC)OCC)NC(=O)c2cc(-c3ccc(OC)cc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C33H41N4O8P/c1-5-43-33(40)37-19-17-36(18-20-37)32(39)30(23-46(41,44-6-2)45-7-3)35-31(38)29-22-26(24-13-15-27(42-4)16-14-24)21-28(34-29)25-11-9-8-10-12-25/h8-16,21-22,30H,5-7,17-20,23H2,1-4H3,(H,35,38)
InChIKeyYUQWAFNYLGCIGJ-UHFFFAOYSA-N
MW652.69 g/mol
LogP5.09
Rot. Bonds13

About ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 87211606) has the molecular formula C33H41N4O8P and a molecular weight of 652.69 g/mol. Its IUPAC name is ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
PubChem CID87211606
Molecular FormulaC33H41N4O8P
Molecular Weight652.69 g/mol
Exact Mass652.27
IUPAC Nameethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(CP(=O)(OCC)OCC)NC(=O)c2cc(-c3ccc(OC)cc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C33H41N4O8P/c1-5-43-33(40)37-19-17-36(18-20-37)32(39)30(23-46(41,44-6-2)45-7-3)35-31(38)29-22-26(24-13-15-27(42-4)16-14-24)21-28(34-29)25-11-9-8-10-12-25/h8-16,21-22,30H,5-7,17-20,23H2,1-4H3,(H,35,38)
InChIKeyYUQWAFNYLGCIGJ-UHFFFAOYSA-N
XLogP5.09
TPSA136.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.69
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 87200698
butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87200341
ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87200329
ethyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87211776
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 66651786
butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87211926
butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate
CID 87473496
ethyl 4-[2-[(4,6-diphenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 46233357
[3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid
CID 87200283
[3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid
CID 66940328
ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid
CID 87211625
(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 45270314

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate (CID 87211606) is ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CP(=O)(OCC)OCC)NC(=O)c2cc(-c3ccc(OC)cc3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The InChIKey is YUQWAFNYLGCIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N4O8P/c1-5-43-33(40)37-19-17-36(18-20-37)32(39)30(23-46(41,44-6-2)45-7-3)35-31(38)29-22-26(24-13-15-27(42-4)16-14-24)21-28(34-29)25-11-9-8-10-12-25/h8-16,21-22,30H,5-7,17-20,23H2,1-4H3,(H,35,38).
What are the key properties of ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 652.69 g/mol, XLogP of 5.09, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 87211606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).