6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]sulfanylhexanoic acid

C40H44FN7O4S2 — CID 167519496

About 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]sulfanylhexanoic acid

6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]sulfanylhexanoic acid (PubChem CID 167519496) has the molecular formula C40H44FN7O4S2 and a molecular weight of 769.97 g/mol. Its IUPAC name is 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]sulfanylhexanoic acid.

Molecular Properties

• Compound Name: 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]sulfanylhexanoic acid
• PubChem CID: 167519496
• Molecular Formula: C40H44FN7O4S2
• Molecular Weight: 769.97 g/mol
• Exact Mass: 769.29
• IUPAC Name: 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]sulfanylhexanoic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6c(F)cccc6s5)c4C3)nc2C(=O)NSCCCCCC(=O)O)cnn1CC1CCCCC1
• InChI: InChI=1S/C40H44FN7O4S2/c1-25-30(22-42-48(25)23-26-10-4-2-5-11-26)28-17-18-34(43-36(28)39(52)46-53-21-7-3-6-16-35(49)50)47-20-19-27-12-8-13-29(31(27)24-47)38(51)45-40-44-37-32(41)14-9-15-33(37)54-40/h8-9,12-15,17-18,22,26H,2-7,10-11,16,19-21,23-24H2,1H3,(H,46,52)(H,49,50)(H,44,45,51)
• InChIKey: GSCWTDDFVJUJEN-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 142.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.97
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]sulfanylhexanoic acid?

The IUPAC name of 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]sulfanylhexanoic acid (CID 167519496) is 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]sulfanylhexanoic acid.

What is the SMILES notation for 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]sulfanylhexanoic acid?

The canonical SMILES for 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]sulfanylhexanoic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6c(F)cccc6s5)c4C3)nc2C(=O)NSCCCCCC(=O)O)cnn1CC1CCCCC1.

What is the InChIKey of 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]sulfanylhexanoic acid?

The InChIKey is GSCWTDDFVJUJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44FN7O4S2/c1-25-30(22-42-48(25)23-26-10-4-2-5-11-26)28-17-18-34(43-36(28)39(52)46-53-21-7-3-6-16-35(49)50)47-20-19-27-12-8-13-29(31(27)24-47)38(51)45-40-44-37-32(41)14-9-15-33(37)54-40/h8-9,12-15,17-18,22,26H,2-7,10-11,16,19-21,23-24H2,1H3,(H,46,52)(H,49,50)(H,44,45,51).

What are the key properties of 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]sulfanylhexanoic acid?

6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]sulfanylhexanoic acid has a molecular weight of 769.97 g/mol, XLogP of 8.42, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]sulfanylhexanoic acid is sourced from PubChem (CID 167519496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).