benzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate

C48H59N5O5 — CID 5459625

IUPACbenzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccccn1
InChIInChI=1S/C48H59N5O5/c1-4-6-8-19-34-53(45(41-25-17-18-32-49-41)46(55)50-31-7-5-2)42(54)26-16-11-20-33-52-36(3)43(47(56)58-35-37-21-12-9-13-22-37)44(51-48(52)57)40-29-27-39(28-30-40)38-23-14-10-15-24-38/h9-10,12-15,17-18,21-25,27-30,32,44-45H,4-8,11,16,19-20,26,31,33-35H2,1-3H3,(H,50,55)(H,51,57)
InChIKeyKSIJQEIPQOSVMO-UHFFFAOYSA-N
MW786.03 g/mol
LogP9.46
Rot. Bonds22

About benzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate

benzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5459625) has the molecular formula C48H59N5O5 and a molecular weight of 786.03 g/mol. Its IUPAC name is benzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5459625
Molecular FormulaC48H59N5O5
Molecular Weight786.03 g/mol
Exact Mass785.45
IUPAC Namebenzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccccn1
InChIInChI=1S/C48H59N5O5/c1-4-6-8-19-34-53(45(41-25-17-18-32-49-41)46(55)50-31-7-5-2)42(54)26-16-11-20-33-52-36(3)43(47(56)58-35-37-21-12-9-13-22-37)44(51-48(52)57)40-29-27-39(28-30-40)38-23-14-10-15-24-38/h9-10,12-15,17-18,21-25,27-30,32,44-45H,4-8,11,16,19-20,26,31,33-35H2,1-3H3,(H,50,55)(H,51,57)
InChIKeyKSIJQEIPQOSVMO-UHFFFAOYSA-N
XLogP9.46
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.03
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-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

L-Lyxonamide, 2,4,5-trideoxy-4-((3-methyl-1-oxo-2-(((phenylmethoxy)carbonyl)amino)butyl)amino)-N-(2-methyl-1-(((phenylmethyl)amino)carbonyl)propyl)-5-phenyl-2-((2-(2-pyridinyl)ethyl)amino)-, (1(S),4(S))-
CID 460206
(2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine (2-pyridinyl)methylamide
CID 460234
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate
CID 155510715
benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide
CID 155523098
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate
CID 155538310
benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155541809
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate
CID 155553085
Benzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 5461654
(1-{1-Benzyl-2-oxo-2-[(pyridin-2-ylmethyl)-carbamoyl]-ethylcarbamoyl}-3-methyl-butyl)-carbamic acid benzyl ester
CID 44353792
Ethyl 4-[[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid
CID 44533806
benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155541949
benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-4-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide
CID 155521212

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of benzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 5459625) is benzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for benzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate is CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccccn1.
What is the InChIKey of benzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KSIJQEIPQOSVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59N5O5/c1-4-6-8-19-34-53(45(41-25-17-18-32-49-41)46(55)50-31-7-5-2)42(54)26-16-11-20-33-52-36(3)43(47(56)58-35-37-21-12-9-13-22-37)44(51-48(52)57)40-29-27-39(28-30-40)38-23-14-10-15-24-38/h9-10,12-15,17-18,21-25,27-30,32,44-45H,4-8,11,16,19-20,26,31,33-35H2,1-3H3,(H,50,55)(H,51,57).
What are the key properties of benzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
benzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 786.03 g/mol, XLogP of 9.46, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[6-[[2-(butylamino)-2-oxo-1-pyridin-2-ylethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5459625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).