butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate

C31H46N5O7P — CID 87473496

IUPACbutyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCC)OCC)NC(=O)c2cc(CCCC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H46N5O7P/c1-5-9-16-25-22-26(33-28(32-25)24-14-12-11-13-15-24)29(37)34-27(23-44(40,42-7-3)43-8-4)30(38)35-17-19-36(20-18-35)31(39)41-21-10-6-2/h11-15,22,27H,5-10,16-21,23H2,1-4H3,(H,34,37)/t27-/m0/s1
InChIKeyWRFOAPSMKBHDIJ-MHZLTWQESA-N
MW631.71 g/mol
LogP4.93
Rot. Bonds16

About butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate

butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate (PubChem CID 87473496) has the molecular formula C31H46N5O7P and a molecular weight of 631.71 g/mol. Its IUPAC name is butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate
PubChem CID87473496
Molecular FormulaC31H46N5O7P
Molecular Weight631.71 g/mol
Exact Mass631.31
IUPAC Namebutyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCC)OCC)NC(=O)c2cc(CCCC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H46N5O7P/c1-5-9-16-25-22-26(33-28(32-25)24-14-12-11-13-15-24)29(37)34-27(23-44(40,42-7-3)43-8-4)30(38)35-17-19-36(20-18-35)31(39)41-21-10-6-2/h11-15,22,27H,5-10,16-21,23H2,1-4H3,(H,34,37)/t27-/m0/s1
InChIKeyWRFOAPSMKBHDIJ-MHZLTWQESA-N
XLogP4.93
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.71
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]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

butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87200341
ethyl 4-[(2R)-3-diethoxyphosphoryl-2-[(4,6-diphenylpyridine-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 87200698
ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 89043830
butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87211926
[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
CID 42630489
[3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid
CID 87200283
butyl 4-[(2R)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-3-(oxo-λ5-phosphanylidyne)propanoyl]piperazine-1-carboxylate
CID 141235632
butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 42630009
ethyl 4-[3-diethoxyphosphoryl-2-[[4-(4-methoxyphenyl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87211606
butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 87120301
[3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(6-phenyl-4-propan-2-ylpyridine-2-carbonyl)amino]propyl]phosphonic acid
CID 66940149
butyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 87120328

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate (CID 87473496) is butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCC)OCC)NC(=O)c2cc(CCCC)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate?
The InChIKey is WRFOAPSMKBHDIJ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H46N5O7P/c1-5-9-16-25-22-26(33-28(32-25)24-14-12-11-13-15-24)29(37)34-27(23-44(40,42-7-3)43-8-4)30(38)35-17-19-36(20-18-35)31(39)41-21-10-6-2/h11-15,22,27H,5-10,16-21,23H2,1-4H3,(H,34,37)/t27-/m0/s1.
What are the key properties of butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate?
butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate has a molecular weight of 631.71 g/mol, XLogP of 4.93, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2R)-2-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-3-diethoxyphosphorylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 87473496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).