N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide

C29H43N3O4 — CID 58639831

About N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide

N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide (PubChem CID 58639831) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
• PubChem CID: 58639831
• Molecular Formula: C29H43N3O4
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.33
• IUPAC Name: N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
• SMILES: CC(C)CCC(=O)N1CC(=O)[C@@H]2[C@H]1CCN2C(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C29H43N3O4/c1-18(2)8-13-25(34)32-17-24(33)26-23(32)14-15-31(26)28(36)22(16-19(3)4)30-27(35)20-9-11-21(12-10-20)29(5,6)7/h9-12,18-19,22-23,26H,8,13-17H2,1-7H3,(H,30,35)/t22-,23+,26-/m0/s1
• InChIKey: PECMQTVBEDPHIU-ZEVJAHDQSA-N
• XLogP: 3.95
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide?

The IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide (CID 58639831) is N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide?

The canonical SMILES for N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide is CC(C)CCC(=O)N1CC(=O)[C@@H]2[C@H]1CCN2C(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide?

The InChIKey is PECMQTVBEDPHIU-ZEVJAHDQSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-18(2)8-13-25(34)32-17-24(33)26-23(32)14-15-31(26)28(36)22(16-19(3)4)30-27(35)20-9-11-21(12-10-20)29(5,6)7/h9-12,18-19,22-23,26H,8,13-17H2,1-7H3,(H,30,35)/t22-,23+,26-/m0/s1.

What are the key properties of N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide?

N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide has a molecular weight of 497.68 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 58639831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).