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

C27H40N4O4 — CID 58640222

About N-[(2S)-1-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-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-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (PubChem CID 58640222) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-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-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
• PubChem CID: 58640222
• Molecular Formula: C27H40N4O4
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.30
• IUPAC Name: N-[(2S)-1-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
• SMILES: CCC(CC)C(=O)N1CC(=O)[C@@H]2[C@H]1CCN2C(=O)[C@H](CC(C)C)NC(=O)c1ccc(N(C)C)cc1
• InChI: InChI=1S/C27H40N4O4/c1-7-18(8-2)26(34)31-16-23(32)24-22(31)13-14-30(24)27(35)21(15-17(3)4)28-25(33)19-9-11-20(12-10-19)29(5)6/h9-12,17-18,21-22,24H,7-8,13-16H2,1-6H3,(H,28,33)/t21-,22+,24-/m0/s1
• InChIKey: AFZJIRGYIHVIII-ZDXQCDESSA-N
• XLogP: 2.71
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-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-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (CID 58640222) is N-[(2S)-1-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-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-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-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-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide is CCC(CC)C(=O)N1CC(=O)[C@@H]2[C@H]1CCN2C(=O)[C@H](CC(C)C)NC(=O)c1ccc(N(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-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 AFZJIRGYIHVIII-ZDXQCDESSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-7-18(8-2)26(34)31-16-23(32)24-22(31)13-14-30(24)27(35)21(15-17(3)4)28-25(33)19-9-11-20(12-10-19)29(5)6/h9-12,17-18,21-22,24H,7-8,13-16H2,1-6H3,(H,28,33)/t21-,22+,24-/m0/s1.

What are the key properties of N-[(2S)-1-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-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-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-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 484.64 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-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 58640222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).