4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid

C40H42N4O6 — CID 90069611

About 4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid

4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid (PubChem CID 90069611) has the molecular formula C40H42N4O6 and a molecular weight of 674.80 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid
• PubChem CID: 90069611
• Molecular Formula: C40H42N4O6
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.31
• IUPAC Name: 4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid
• SMILES: CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C40H42N4O6/c1-25(41-2)37(45)43-35(22-26-14-18-31(19-15-26)50-32-20-16-28(17-21-32)40(48)49)39(47)44-24-30-10-4-3-9-29(30)23-36(44)38(46)42-34-13-7-11-27-8-5-6-12-33(27)34/h3-6,8-10,12,14-21,25,34-36,41H,7,11,13,22-24H2,1-2H3,(H,42,46)(H,43,45)(H,48,49)/t25-,34+,35-,36-/m0/s1
• InChIKey: UDEJWWWFPJVZPU-FYQOSYPJSA-N
• XLogP: 4.96
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid?

The IUPAC name of 4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid (CID 90069611) is 4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid.

What is the SMILES notation for 4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid?

The canonical SMILES for 4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid is CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of 4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid?

The InChIKey is UDEJWWWFPJVZPU-FYQOSYPJSA-N. The full InChI is InChI=1S/C40H42N4O6/c1-25(41-2)37(45)43-35(22-26-14-18-31(19-15-26)50-32-20-16-28(17-21-32)40(48)49)39(47)44-24-30-10-4-3-9-29(30)23-36(44)38(46)42-34-13-7-11-27-8-5-6-12-33(27)34/h3-6,8-10,12,14-21,25,34-36,41H,7,11,13,22-24H2,1-2H3,(H,42,46)(H,43,45)(H,48,49)/t25-,34+,35-,36-/m0/s1.

What are the key properties of 4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid?

4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid has a molecular weight of 674.80 g/mol, XLogP of 4.96, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid is sourced from PubChem (CID 90069611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).