ethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C36H45N5O6 — CID 99847793

IUPACethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1CN(CC1=C(C(=O)OCC)[C@@H](c2ccccc2)NC(=O)N1)C1CCCCCCC1
InChIInChI=1S/C36H45N5O6/c1-3-46-33(42)29-27(37-35(44)39-31(29)24-16-10-8-11-17-24)22-41(26-20-14-6-5-7-15-21-26)23-28-30(34(43)47-4-2)32(40-36(45)38-28)25-18-12-9-13-19-25/h8-13,16-19,26-27,32H,3-7,14-15,20-23H2,1-2H3,(H2,37,39,44)(H2,38,40,45)/t27-,32-/m1/s1
InChIKeyVSMBPHQITDNJDH-WXGMZPBLSA-N
MW643.79 g/mol
LogP4.93
Rot. Bonds11

About ethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 99847793) has the molecular formula C36H45N5O6 and a molecular weight of 643.79 g/mol. Its IUPAC name is ethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID99847793
Molecular FormulaC36H45N5O6
Molecular Weight643.79 g/mol
Exact Mass643.34
IUPAC Nameethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1CN(CC1=C(C(=O)OCC)[C@@H](c2ccccc2)NC(=O)N1)C1CCCCCCC1
InChIInChI=1S/C36H45N5O6/c1-3-46-33(42)29-27(37-35(44)39-31(29)24-16-10-8-11-17-24)22-41(26-20-14-6-5-7-15-21-26)23-28-30(34(43)47-4-2)32(40-36(45)38-28)25-18-12-9-13-19-25/h8-13,16-19,26-27,32H,3-7,14-15,20-23H2,1-2H3,(H2,37,39,44)(H2,38,40,45)/t27-,32-/m1/s1
InChIKeyVSMBPHQITDNJDH-WXGMZPBLSA-N
XLogP4.93
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.79
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-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

ethyl 4-ethyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166450039
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl (4S)-6-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25481776
ethyl 2-oxo-6-phenyl-4-(4-propylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23988201
ethyl (4R)-6-(cyclopentylsulfanylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542841
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
ethyl 2-oxo-4-phenyl-6-[(4-phenylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3413116
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
ethyl (4R)-4-(3,4-dihydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2313219
ethyl 2-oxo-6-phenyl-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843255
ethyl (4S)-4-(3,4-dichlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1287108
ethyl (4S)-6-(morpholin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92852636

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 99847793) is ethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1CN(CC1=C(C(=O)OCC)[C@@H](c2ccccc2)NC(=O)N1)C1CCCCCCC1.
What is the InChIKey of ethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VSMBPHQITDNJDH-WXGMZPBLSA-N. The full InChI is InChI=1S/C36H45N5O6/c1-3-46-33(42)29-27(37-35(44)39-31(29)24-16-10-8-11-17-24)22-41(26-20-14-6-5-7-15-21-26)23-28-30(34(43)47-4-2)32(40-36(45)38-28)25-18-12-9-13-19-25/h8-13,16-19,26-27,32H,3-7,14-15,20-23H2,1-2H3,(H2,37,39,44)(H2,38,40,45)/t27-,32-/m1/s1.
What are the key properties of ethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 643.79 g/mol, XLogP of 4.93, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 99847793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).