(2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide

C39H56N4O6 — CID 159467477

About (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide

(2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide (PubChem CID 159467477) has the molecular formula C39H56N4O6 and a molecular weight of 676.90 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide
• PubChem CID: 159467477
• Molecular Formula: C39H56N4O6
• Molecular Weight: 676.90 g/mol
• Exact Mass: 676.42
• IUPAC Name: (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide
• SMILES: CCC[C@H](CC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)CC)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C39H56N4O6/c1-4-10-27(37(47)34(46)19-25-15-16-25)20-33(45)36-29-14-9-13-28(29)23-43(36)39(49)35(24(3)5-2)42-38(48)30(26-11-7-6-8-12-26)21-32(44)31-22-40-17-18-41-31/h17-18,22,24-30,35-36H,4-16,19-21,23H2,1-3H3,(H,42,48)/t24?,27-,28?,29+,30+,35+,36+/m1/s1
• InChIKey: ZSMDITZTJYVNPO-IZKPAVTFSA-N
• XLogP: 5.72
• TPSA: 143.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.90
LogP ≤ 5	5.72
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-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide (CID 159467477) is (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide is CCC[C@H](CC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)CC)C(=O)C(=O)CC1CC1.

What is the InChIKey of (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide?

The InChIKey is ZSMDITZTJYVNPO-IZKPAVTFSA-N. The full InChI is InChI=1S/C39H56N4O6/c1-4-10-27(37(47)34(46)19-25-15-16-25)20-33(45)36-29-14-9-13-28(29)23-43(36)39(49)35(24(3)5-2)42-38(48)30(26-11-7-6-8-12-26)21-32(44)31-22-40-17-18-41-31/h17-18,22,24-30,35-36H,4-16,19-21,23H2,1-3H3,(H,42,48)/t24?,27-,28?,29+,30+,35+,36+/m1/s1.

What are the key properties of (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide?

(2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide has a molecular weight of 676.90 g/mol, XLogP of 5.72, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide is sourced from PubChem (CID 159467477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).