5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid

C26H33F2N3O5S — CID 126615152

IUPAC5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid
SMILESCCS(C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc(COC)nc3CCN2C(=O)CCCC(=O)O)cc1F
InChIInChI=1S/C26H33F2N3O5S/c1-5-37(3,4)25-19(27)13-17(14-20(25)28)30-26(35)24-18-10-9-16(15-36-2)29-21(18)11-12-31(24)22(32)7-6-8-23(33)34/h9-10,13-14,24H,5-8,11-12,15H2,1-4H3,(H,30,35)(H,33,34)/t24-/m1/s1
InChIKeyBETJJNNSZAWZAQ-XMMPIXPASA-N
MW537.63 g/mol
LogP4.27
Rot. Bonds10

About 5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid

5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid (PubChem CID 126615152) has the molecular formula C26H33F2N3O5S and a molecular weight of 537.63 g/mol. Its IUPAC name is 5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid
PubChem CID126615152
Molecular FormulaC26H33F2N3O5S
Molecular Weight537.63 g/mol
Exact Mass537.21
IUPAC Name5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid
SMILESCCS(C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc(COC)nc3CCN2C(=O)CCCC(=O)O)cc1F
InChIInChI=1S/C26H33F2N3O5S/c1-5-37(3,4)25-19(27)13-17(14-20(25)28)30-26(35)24-18-10-9-16(15-36-2)29-21(18)11-12-31(24)22(32)7-6-8-23(33)34/h9-10,13-14,24H,5-8,11-12,15H2,1-4H3,(H,30,35)(H,33,34)/t24-/m1/s1
InChIKeyBETJJNNSZAWZAQ-XMMPIXPASA-N
XLogP4.27
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.63
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid (CID 126615152) is 5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid is CCS(C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc(COC)nc3CCN2C(=O)CCCC(=O)O)cc1F.
What is the InChIKey of 5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid?
The InChIKey is BETJJNNSZAWZAQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33F2N3O5S/c1-5-37(3,4)25-19(27)13-17(14-20(25)28)30-26(35)24-18-10-9-16(15-36-2)29-21(18)11-12-31(24)22(32)7-6-8-23(33)34/h9-10,13-14,24H,5-8,11-12,15H2,1-4H3,(H,30,35)(H,33,34)/t24-/m1/s1.
What are the key properties of 5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid?
5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid has a molecular weight of 537.63 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5R)-5-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-2-(methoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-oxopentanoic acid is sourced from PubChem (CID 126615152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).