(2S)-N-[1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(2-oxo-2-pyrazin-2-ylethyl)butanamide

C39H52N4O6 — CID 159711303

About (2S)-N-[1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(2-oxo-2-pyrazin-2-ylethyl)butanamide

(2S)-N-[1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(2-oxo-2-pyrazin-2-ylethyl)butanamide (PubChem CID 159711303) has the molecular formula C39H52N4O6 and a molecular weight of 672.87 g/mol. Its IUPAC name is (2S)-N-[1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(2-oxo-2-pyrazin-2-ylethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(2-oxo-2-pyrazin-2-ylethyl)butanamide
• PubChem CID: 159711303
• Molecular Formula: C39H52N4O6
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.39
• IUPAC Name: (2S)-N-[1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(2-oxo-2-pyrazin-2-ylethyl)butanamide
• SMILES: CCC[C@H](CC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C(NC(=O)[C@@H](CC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C39H52N4O6/c1-8-11-26(34(47)33(46)18-24-14-15-24)20-32(45)30-19-25-12-9-10-13-27(25)23-43(30)37(49)35(39(5,6)7)42-36(48)28(38(2,3)4)21-31(44)29-22-40-16-17-41-29/h9-10,12-13,16-17,22,24,26,28,30,35H,8,11,14-15,18-21,23H2,1-7H3,(H,42,48)/t26-,28-,30+,35?/m1/s1
• InChIKey: NDURAQYELNNHEU-SXYGQSMPSA-N
• XLogP: 5.51
• TPSA: 143.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(2-oxo-2-pyrazin-2-ylethyl)butanamide?

The IUPAC name of (2S)-N-[1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(2-oxo-2-pyrazin-2-ylethyl)butanamide (CID 159711303) is (2S)-N-[1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(2-oxo-2-pyrazin-2-ylethyl)butanamide.

What is the SMILES notation for (2S)-N-[1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(2-oxo-2-pyrazin-2-ylethyl)butanamide?

The canonical SMILES for (2S)-N-[1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(2-oxo-2-pyrazin-2-ylethyl)butanamide is CCC[C@H](CC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C(NC(=O)[C@@H](CC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)CC1CC1.

What is the InChIKey of (2S)-N-[1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(2-oxo-2-pyrazin-2-ylethyl)butanamide?

The InChIKey is NDURAQYELNNHEU-SXYGQSMPSA-N. The full InChI is InChI=1S/C39H52N4O6/c1-8-11-26(34(47)33(46)18-24-14-15-24)20-32(45)30-19-25-12-9-10-13-27(25)23-43(30)37(49)35(39(5,6)7)42-36(48)28(38(2,3)4)21-31(44)29-22-40-16-17-41-29/h9-10,12-13,16-17,22,24,26,28,30,35H,8,11,14-15,18-21,23H2,1-7H3,(H,42,48)/t26-,28-,30+,35?/m1/s1.

What are the key properties of (2S)-N-[1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(2-oxo-2-pyrazin-2-ylethyl)butanamide?

(2S)-N-[1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(2-oxo-2-pyrazin-2-ylethyl)butanamide has a molecular weight of 672.87 g/mol, XLogP of 5.51, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(2-oxo-2-pyrazin-2-ylethyl)butanamide is sourced from PubChem (CID 159711303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).