N-[(2S)-1-[(6aS)-6-oxo-4-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide

C26H36N4O5 — CID 68966418

About N-[(2S)-1-[(6aS)-6-oxo-4-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide

N-[(2S)-1-[(6aS)-6-oxo-4-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (PubChem CID 68966418) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[(2S)-1-[(6aS)-6-oxo-4-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(6aS)-6-oxo-4-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
• PubChem CID: 68966418
• Molecular Formula: C26H36N4O5
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.27
• IUPAC Name: N-[(2S)-1-[(6aS)-6-oxo-4-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCC2[C@H]1C(=O)CN2C(=O)C1CCOC1
• InChI: InChI=1S/C26H36N4O5/c1-16(2)13-20(27-24(32)17-5-7-19(8-6-17)28(3)4)26(34)29-11-9-21-23(29)22(31)14-30(21)25(33)18-10-12-35-15-18/h5-8,16,18,20-21,23H,9-15H2,1-4H3,(H,27,32)/t18?,20-,21?,23-/m0/s1
• InChIKey: ZOZALWDZBQVKNA-GTTCVCPQSA-N
• XLogP: 1.31
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(6aS)-6-oxo-4-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (CID 68966418) is N-[(2S)-1-[(6aS)-6-oxo-4-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide.

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

The canonical SMILES for N-[(2S)-1-[(6aS)-6-oxo-4-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide is CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCC2[C@H]1C(=O)CN2C(=O)C1CCOC1.

What is the InChIKey of N-[(2S)-1-[(6aS)-6-oxo-4-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?

The InChIKey is ZOZALWDZBQVKNA-GTTCVCPQSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-16(2)13-20(27-24(32)17-5-7-19(8-6-17)28(3)4)26(34)29-11-9-21-23(29)22(31)14-30(21)25(33)18-10-12-35-15-18/h5-8,16,18,20-21,23H,9-15H2,1-4H3,(H,27,32)/t18?,20-,21?,23-/m0/s1.

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

N-[(2S)-1-[(6aS)-6-oxo-4-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 484.60 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(6aS)-6-oxo-4-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 68966418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).