methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C34H40F2N4O7 — CID 15463424

IUPACmethyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)c1ccccc1C1CCC(N2CC[C@@H](NC(=O)N3C(=O)NC(COC)=C(C(=O)OC)[C@@H]3c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C34H40F2N4O7/c1-4-47-31(41)25-8-6-5-7-24(25)20-9-12-23(13-10-20)39-16-15-22(18-39)37-33(43)40-30(21-11-14-26(35)27(36)17-21)29(32(42)46-3)28(19-45-2)38-34(40)44/h5-8,11,14,17,20,22-23,30H,4,9-10,12-13,15-16,18-19H2,1-3H3,(H,37,43)(H,38,44)/t20?,22-,23?,30+/m1/s1
InChIKeyFYHGTLSNYLKCDE-ZHVVNBAJSA-N
MW654.71 g/mol
LogP4.79
Rot. Bonds9

About methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 15463424) has the molecular formula C34H40F2N4O7 and a molecular weight of 654.71 g/mol. Its IUPAC name is methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID15463424
Molecular FormulaC34H40F2N4O7
Molecular Weight654.71 g/mol
Exact Mass654.29
IUPAC Namemethyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)c1ccccc1C1CCC(N2CC[C@@H](NC(=O)N3C(=O)NC(COC)=C(C(=O)OC)[C@@H]3c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C34H40F2N4O7/c1-4-47-31(41)25-8-6-5-7-24(25)20-9-12-23(13-10-20)39-16-15-22(18-39)37-33(43)40-30(21-11-14-26(35)27(36)17-21)29(32(42)46-3)28(19-45-2)38-34(40)44/h5-8,11,14,17,20,22-23,30H,4,9-10,12-13,15-16,18-19H2,1-3H3,(H,37,43)(H,38,44)/t20?,22-,23?,30+/m1/s1
InChIKeyFYHGTLSNYLKCDE-ZHVVNBAJSA-N
XLogP4.79
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.71
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-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)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 15463424) is methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)c1ccccc1C1CCC(N2CC[C@@H](NC(=O)N3C(=O)NC(COC)=C(C(=O)OC)[C@@H]3c3ccc(F)c(F)c3)C2)CC1.
What is the InChIKey of methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is FYHGTLSNYLKCDE-ZHVVNBAJSA-N. The full InChI is InChI=1S/C34H40F2N4O7/c1-4-47-31(41)25-8-6-5-7-24(25)20-9-12-23(13-10-20)39-16-15-22(18-39)37-33(43)40-30(21-11-14-26(35)27(36)17-21)29(32(42)46-3)28(19-45-2)38-34(40)44/h5-8,11,14,17,20,22-23,30H,4,9-10,12-13,15-16,18-19H2,1-3H3,(H,37,43)(H,38,44)/t20?,22-,23?,30+/m1/s1.
What are the key properties of methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 654.71 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 15463424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).