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

C27H33N5O4 — CID 68963699

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

4-(dimethylamino)-N-[(2S)-4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide (PubChem CID 68963699) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(2S)-4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[(2S)-4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
• PubChem CID: 68963699
• Molecular Formula: C27H33N5O4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.25
• IUPAC Name: 4-(dimethylamino)-N-[(2S)-4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccn1
• InChI: InChI=1S/C27H33N5O4/c1-17(2)15-21(29-25(34)18-8-10-19(11-9-18)30(3)4)27(36)31-14-12-22-24(31)23(33)16-32(22)26(35)20-7-5-6-13-28-20/h5-11,13,17,21-22,24H,12,14-16H2,1-4H3,(H,29,34)/t21-,22?,24?/m0/s1
• InChIKey: NDESLASWNUFDKU-YNEXMFEJSA-N
• XLogP: 1.99
• TPSA: 102.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(dimethylamino)-N-[(2S)-4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide (CID 68963699) is 4-(dimethylamino)-N-[(2S)-4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide.

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

The canonical SMILES for 4-(dimethylamino)-N-[(2S)-4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide is CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccn1.

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

The InChIKey is NDESLASWNUFDKU-YNEXMFEJSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-17(2)15-21(29-25(34)18-8-10-19(11-9-18)30(3)4)27(36)31-14-12-22-24(31)23(33)16-32(22)26(35)20-7-5-6-13-28-20/h5-11,13,17,21-22,24H,12,14-16H2,1-4H3,(H,29,34)/t21-,22?,24?/m0/s1.

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

4-(dimethylamino)-N-[(2S)-4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide has a molecular weight of 491.59 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[(2S)-4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide is sourced from PubChem (CID 68963699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).