(3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid

C27H32N4O7S — CID 87952388

About (3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid

(3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid (PubChem CID 87952388) has the molecular formula C27H32N4O7S and a molecular weight of 556.64 g/mol. Its IUPAC name is (3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid
• PubChem CID: 87952388
• Molecular Formula: C27H32N4O7S
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.20
• IUPAC Name: (3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid
• SMILES: CC(Cc1cncc2ccccc12)Oc1cc(C(=O)NCCN(C)C)ccc1S(=O)(=O)N[C@H](C=O)CC(=O)O
• InChI: InChI=1S/C27H32N4O7S/c1-18(12-21-16-28-15-20-6-4-5-7-23(20)21)38-24-13-19(27(35)29-10-11-31(2)3)8-9-25(24)39(36,37)30-22(17-32)14-26(33)34/h4-9,13,15-18,22,30H,10-12,14H2,1-3H3,(H,29,35)(H,33,34)/t18?,22-/m0/s1
• InChIKey: BMFFQYIKCSFPGM-YSYXNDDBSA-N
• XLogP: 1.86
• TPSA: 155.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid (CID 87952388) is (3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid is CC(Cc1cncc2ccccc12)Oc1cc(C(=O)NCCN(C)C)ccc1S(=O)(=O)N[C@H](C=O)CC(=O)O.

What is the InChIKey of (3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid?

The InChIKey is BMFFQYIKCSFPGM-YSYXNDDBSA-N. The full InChI is InChI=1S/C27H32N4O7S/c1-18(12-21-16-28-15-20-6-4-5-7-23(20)21)38-24-13-19(27(35)29-10-11-31(2)3)8-9-25(24)39(36,37)30-22(17-32)14-26(33)34/h4-9,13,15-18,22,30H,10-12,14H2,1-3H3,(H,29,35)(H,33,34)/t18?,22-/m0/s1.

What are the key properties of (3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid?

(3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid has a molecular weight of 556.64 g/mol, XLogP of 1.86, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 87952388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).