methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate

C32H39F2N5O6 — CID 10121975

IUPACmethyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCC(=O)Nc1cccc(C2CCN(CCCNC(=O)N3C(=O)NC(COC)=C(C(=O)OC)[C@@H]3c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C32H39F2N5O6/c1-4-27(40)36-23-8-5-7-21(17-23)20-11-15-38(16-12-20)14-6-13-35-31(42)39-29(22-9-10-24(33)25(34)18-22)28(30(41)45-3)26(19-44-2)37-32(39)43/h5,7-10,17-18,20,29H,4,6,11-16,19H2,1-3H3,(H,35,42)(H,36,40)(H,37,43)/t29-/m0/s1
InChIKeyPTSDBXLVMLZQHY-LJAQVGFWSA-N
MW627.69 g/mol
LogP4.43
Rot. Bonds11

About methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate

methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10121975) has the molecular formula C32H39F2N5O6 and a molecular weight of 627.69 g/mol. Its IUPAC name is methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10121975
Molecular FormulaC32H39F2N5O6
Molecular Weight627.69 g/mol
Exact Mass627.29
IUPAC Namemethyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCC(=O)Nc1cccc(C2CCN(CCCNC(=O)N3C(=O)NC(COC)=C(C(=O)OC)[C@@H]3c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C32H39F2N5O6/c1-4-27(40)36-23-8-5-7-21(17-23)20-11-15-38(16-12-20)14-6-13-35-31(42)39-29(22-9-10-24(33)25(34)18-22)28(30(41)45-3)26(19-44-2)37-32(39)43/h5,7-10,17-18,20,29H,4,6,11-16,19H2,1-3H3,(H,35,42)(H,36,40)(H,37,43)/t29-/m0/s1
InChIKeyPTSDBXLVMLZQHY-LJAQVGFWSA-N
XLogP4.43
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.69
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate (CID 10121975) is methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate is CCC(=O)Nc1cccc(C2CCN(CCCNC(=O)N3C(=O)NC(COC)=C(C(=O)OC)[C@@H]3c3ccc(F)c(F)c3)CC2)c1.
What is the InChIKey of methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is PTSDBXLVMLZQHY-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H39F2N5O6/c1-4-27(40)36-23-8-5-7-21(17-23)20-11-15-38(16-12-20)14-6-13-35-31(42)39-29(22-9-10-24(33)25(34)18-22)28(30(41)45-3)26(19-44-2)37-32(39)43/h5,7-10,17-18,20,29H,4,6,11-16,19H2,1-3H3,(H,35,42)(H,36,40)(H,37,43)/t29-/m0/s1.
What are the key properties of methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?
methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 627.69 g/mol, XLogP of 4.43, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-[4-[3-(propanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10121975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).