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

C26H32F2N2O5S — CID 126615058

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

5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (PubChem CID 126615058) has the molecular formula C26H32F2N2O5S and a molecular weight of 522.61 g/mol. Its IUPAC name is 5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
• PubChem CID: 126615058
• Molecular Formula: C26H32F2N2O5S
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.20
• IUPAC Name: 5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
• SMILES: CCS(C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc(OC)cc3CCN2C(=O)CCCC(=O)O)cc1F
• InChI: InChI=1S/C26H32F2N2O5S/c1-5-36(3,4)25-20(27)14-17(15-21(25)28)29-26(34)24-19-10-9-18(35-2)13-16(19)11-12-30(24)22(31)7-6-8-23(32)33/h9-10,13-15,24H,5-8,11-12H2,1-4H3,(H,29,34)(H,32,33)/t24-/m1/s1
• InChIKey: PRUGCFIXTBOTSQ-XMMPIXPASA-N
• XLogP: 4.74
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (CID 126615058) is 5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is CCS(C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc(OC)cc3CCN2C(=O)CCCC(=O)O)cc1F.

What is the InChIKey of 5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?

The InChIKey is PRUGCFIXTBOTSQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H32F2N2O5S/c1-5-36(3,4)25-20(27)14-17(15-21(25)28)29-26(34)24-19-10-9-18(35-2)13-16(19)11-12-30(24)22(31)7-6-8-23(32)33/h9-10,13-15,24H,5-8,11-12H2,1-4H3,(H,29,34)(H,32,33)/t24-/m1/s1.

What are the key properties of 5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?

5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid has a molecular weight of 522.61 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 126615058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).