4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid

C49H56FN5O9S — CID 159131731

About 4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid

4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid (PubChem CID 159131731) has the molecular formula C49H56FN5O9S and a molecular weight of 910.08 g/mol. Its IUPAC name is 4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid
• PubChem CID: 159131731
• Molecular Formula: C49H56FN5O9S
• Molecular Weight: 910.08 g/mol
• Exact Mass: 909.38
• IUPAC Name: 4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid
• SMILES: CC(C)C[C@@H](CC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)NCCOCCOc1cc2c(cc1Oc1ccc(-c3ccc(C(=O)O)cc3)c(F)c1)[C@@](C)(CC(=O)Nc1nccs1)NCC2
• InChI: InChI=1S/C49H56FN5O9S/c1-30(2)23-35(25-41(56)45(58)40(51)24-31-7-5-4-6-8-31)46(59)52-17-19-62-20-21-63-42-26-34-15-16-54-49(3,29-44(57)55-48-53-18-22-65-48)38(34)28-43(42)64-36-13-14-37(39(50)27-36)32-9-11-33(12-10-32)47(60)61/h4-14,18,22,26-28,30,35,40,45,54,58H,15-17,19-21,23-25,29,51H2,1-3H3,(H,52,59)(H,60,61)(H,53,55,57)/t35-,40-,45+,49+/m0/s1
• InChIKey: VZDFEDQWUMOGRD-XJBWBVISSA-N
• XLogP: 6.89
• TPSA: 211.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	910.08
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?

The IUPAC name of 4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid (CID 159131731) is 4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid.

What is the SMILES notation for 4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?

The canonical SMILES for 4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid is CC(C)C[C@@H](CC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)NCCOCCOc1cc2c(cc1Oc1ccc(-c3ccc(C(=O)O)cc3)c(F)c1)[C@@](C)(CC(=O)Nc1nccs1)NCC2.

What is the InChIKey of 4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?

The InChIKey is VZDFEDQWUMOGRD-XJBWBVISSA-N. The full InChI is InChI=1S/C49H56FN5O9S/c1-30(2)23-35(25-41(56)45(58)40(51)24-31-7-5-4-6-8-31)46(59)52-17-19-62-20-21-63-42-26-34-15-16-54-49(3,29-44(57)55-48-53-18-22-65-48)38(34)28-43(42)64-36-13-14-37(39(50)27-36)32-9-11-33(12-10-32)47(60)61/h4-14,18,22,26-28,30,35,40,45,54,58H,15-17,19-21,23-25,29,51H2,1-3H3,(H,52,59)(H,60,61)(H,53,55,57)/t35-,40-,45+,49+/m0/s1.

What are the key properties of 4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?

4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid has a molecular weight of 910.08 g/mol, XLogP of 6.89, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid is sourced from PubChem (CID 159131731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).