(2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide

C40H54N4O6 — CID 158782355

About (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide

(2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide (PubChem CID 158782355) has the molecular formula C40H54N4O6 and a molecular weight of 686.89 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
• PubChem CID: 158782355
• Molecular Formula: C40H54N4O6
• Molecular Weight: 686.89 g/mol
• Exact Mass: 686.40
• IUPAC Name: (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
• SMILES: CCCC(CC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)C[C@H](C)c1ccccc1
• InChI: InChI=1S/C40H54N4O6/c1-7-12-28(38(48)35(47)19-26(6)27-13-9-8-10-14-27)20-34(46)37-30-16-11-15-29(30)23-44(37)40(50)36(25(4)5)43-39(49)31(24(2)3)21-33(45)32-22-41-17-18-42-32/h8-10,13-14,17-18,22,24-26,28-31,36-37H,7,11-12,15-16,19-21,23H2,1-6H3,(H,43,49)/t26-,28?,29-,30-,31?,36-,37?/m0/s1
• InChIKey: MDVXCFLMZLBOFL-QAAVLSPHSA-N
• XLogP: 5.80
• TPSA: 143.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.89
LogP ≤ 5	5.80
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 (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide (CID 158782355) is (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide is CCCC(CC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)C[C@H](C)c1ccccc1.

What is the InChIKey of (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide?

The InChIKey is MDVXCFLMZLBOFL-QAAVLSPHSA-N. The full InChI is InChI=1S/C40H54N4O6/c1-7-12-28(38(48)35(47)19-26(6)27-13-9-8-10-14-27)20-34(46)37-30-16-11-15-29(30)23-44(37)40(50)36(25(4)5)43-39(49)31(24(2)3)21-33(45)32-22-41-17-18-42-32/h8-10,13-14,17-18,22,24-26,28-31,36-37H,7,11-12,15-16,19-21,23H2,1-6H3,(H,43,49)/t26-,28?,29-,30-,31?,36-,37?/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide?

(2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide has a molecular weight of 686.89 g/mol, XLogP of 5.80, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide is sourced from PubChem (CID 158782355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).