4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid

C25H31F2N3O5S — CID 126615187

About 4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid

4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid (PubChem CID 126615187) has the molecular formula C25H31F2N3O5S and a molecular weight of 523.60 g/mol. Its IUPAC name is 4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid
• PubChem CID: 126615187
• Molecular Formula: C25H31F2N3O5S
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.20
• IUPAC Name: 4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid
• SMILES: COc1ccc2c(c1)CCN(C(=O)NCCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c(S(C)(C)C)c(F)c1
• InChI: InChI=1S/C25H31F2N3O5S/c1-35-17-7-8-18-15(12-17)9-11-30(25(34)28-10-5-6-21(31)32)22(18)24(33)29-16-13-19(26)23(20(27)14-16)36(2,3)4/h7-8,12-14,22H,5-6,9-11H2,1-4H3,(H,28,34)(H,29,33)(H,31,32)/t22-/m1/s1
• InChIKey: GTHMXPQCURQKSQ-JOCHJYFZSA-N
• XLogP: 4.14
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid?

The IUPAC name of 4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid (CID 126615187) is 4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid.

What is the SMILES notation for 4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid?

The canonical SMILES for 4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid is COc1ccc2c(c1)CCN(C(=O)NCCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c(S(C)(C)C)c(F)c1.

What is the InChIKey of 4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid?

The InChIKey is GTHMXPQCURQKSQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H31F2N3O5S/c1-35-17-7-8-18-15(12-17)9-11-30(25(34)28-10-5-6-21(31)32)22(18)24(33)29-16-13-19(26)23(20(27)14-16)36(2,3)4/h7-8,12-14,22H,5-6,9-11H2,1-4H3,(H,28,34)(H,29,33)(H,31,32)/t22-/m1/s1.

What are the key properties of 4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid?

4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid has a molecular weight of 523.60 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 126615187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).