(2R)-N-[(2S)-1-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide

C35H48N4O8 — CID 159952199

About (2R)-N-[(2S)-1-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide

(2R)-N-[(2S)-1-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide (PubChem CID 159952199) has the molecular formula C35H48N4O8 and a molecular weight of 652.79 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[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-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
• PubChem CID: 159952199
• Molecular Formula: C35H48N4O8
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.35
• IUPAC Name: (2R)-N-[(2S)-1-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
• SMILES: CCCC(CC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)CCC(C)=O
• InChI: InChI=1S/C35H48N4O8/c1-7-8-22(33(45)28(42)11-9-21(6)40)15-30(44)32-23-10-12-27(41)25(23)18-39(32)35(47)31(20(4)5)38-34(46)24(19(2)3)16-29(43)26-17-36-13-14-37-26/h13-14,17,19-20,22-25,31-32H,7-12,15-16,18H2,1-6H3,(H,38,46)/t22?,23-,24+,25-,31-,32-/m0/s1
• InChIKey: BCEMNGFVXHIPCG-NSOHWVBYSA-N
• XLogP: 3.15
• TPSA: 177.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[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-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide (CID 159952199) is (2R)-N-[(2S)-1-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[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-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[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-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide is CCCC(CC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)CCC(C)=O.

What is the InChIKey of (2R)-N-[(2S)-1-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide?

The InChIKey is BCEMNGFVXHIPCG-NSOHWVBYSA-N. The full InChI is InChI=1S/C35H48N4O8/c1-7-8-22(33(45)28(42)11-9-21(6)40)15-30(44)32-23-10-12-27(41)25(23)18-39(32)35(47)31(20(4)5)38-34(46)24(19(2)3)16-29(43)26-17-36-13-14-37-26/h13-14,17,19-20,22-25,31-32H,7-12,15-16,18H2,1-6H3,(H,38,46)/t22?,23-,24+,25-,31-,32-/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide?

(2R)-N-[(2S)-1-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[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 652.79 g/mol, XLogP of 3.15, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[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 159952199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).