methyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

C29H29N5O6 — CID 22856559

IUPACmethyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](Cn2c(=O)[nH]cc(C(=O)Nc3ccc(C#N)cc3)c2=O)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C29H29N5O6/c1-40-25(35)15-21-14-23(33(27(21)37)13-5-8-19-6-3-2-4-7-19)18-34-28(38)24(17-31-29(34)39)26(36)32-22-11-9-20(16-30)10-12-22/h2-4,6-7,9-12,17,21,23H,5,8,13-15,18H2,1H3,(H,31,39)(H,32,36)/t21-,23-/m0/s1
InChIKeyCVSRHGNSKGEDGS-GMAHTHKFSA-N
MW543.58 g/mol
LogP2.07
Rot. Bonds10

About methyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (PubChem CID 22856559) has the molecular formula C29H29N5O6 and a molecular weight of 543.58 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
PubChem CID22856559
Molecular FormulaC29H29N5O6
Molecular Weight543.58 g/mol
Exact Mass543.21
IUPAC Namemethyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](Cn2c(=O)[nH]cc(C(=O)Nc3ccc(C#N)cc3)c2=O)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C29H29N5O6/c1-40-25(35)15-21-14-23(33(27(21)37)13-5-8-19-6-3-2-4-7-19)18-34-28(38)24(17-31-29(34)39)26(36)32-22-11-9-20(16-30)10-12-22/h2-4,6-7,9-12,17,21,23H,5,8,13-15,18H2,1H3,(H,31,39)(H,32,36)/t21-,23-/m0/s1
InChIKeyCVSRHGNSKGEDGS-GMAHTHKFSA-N
XLogP2.07
TPSA154.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (CID 22856559) is methyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1C[C@@H](Cn2c(=O)[nH]cc(C(=O)Nc3ccc(C#N)cc3)c2=O)N(CCCc2ccccc2)C1=O.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The InChIKey is CVSRHGNSKGEDGS-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H29N5O6/c1-40-25(35)15-21-14-23(33(27(21)37)13-5-8-19-6-3-2-4-7-19)18-34-28(38)24(17-31-29(34)39)26(36)32-22-11-9-20(16-30)10-12-22/h2-4,6-7,9-12,17,21,23H,5,8,13-15,18H2,1H3,(H,31,39)(H,32,36)/t21-,23-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate has a molecular weight of 543.58 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 22856559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).