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

C26H37N5O5 — CID 68955992

About N-[(2S)-1-[(6aS)-4-(3-acetamidopropanoyl)-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-[(6aS)-4-(3-acetamidopropanoyl)-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 68955992) has the molecular formula C26H37N5O5 and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[(2S)-1-[(6aS)-4-(3-acetamidopropanoyl)-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-[(6aS)-4-(3-acetamidopropanoyl)-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: 68955992
• Molecular Formula: C26H37N5O5
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.28
• IUPAC Name: N-[(2S)-1-[(6aS)-4-(3-acetamidopropanoyl)-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: CC(=O)NCCC(=O)N1CC(=O)[C@@H]2C1CCN2C(=O)[C@H](CC(C)C)NC(=O)c1ccc(N(C)C)cc1
• InChI: InChI=1S/C26H37N5O5/c1-16(2)14-20(28-25(35)18-6-8-19(9-7-18)29(4)5)26(36)30-13-11-21-24(30)22(33)15-31(21)23(34)10-12-27-17(3)32/h6-9,16,20-21,24H,10-15H2,1-5H3,(H,27,32)(H,28,35)/t20-,21?,24-/m0/s1
• InChIKey: YXNRAYORJITPPQ-ARGHZKTBSA-N
• XLogP: 0.80
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6aS)-4-(3-acetamidopropanoyl)-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-[(6aS)-4-(3-acetamidopropanoyl)-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 68955992) is N-[(2S)-1-[(6aS)-4-(3-acetamidopropanoyl)-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-[(6aS)-4-(3-acetamidopropanoyl)-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-[(6aS)-4-(3-acetamidopropanoyl)-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 CC(=O)NCCC(=O)N1CC(=O)[C@@H]2C1CCN2C(=O)[C@H](CC(C)C)NC(=O)c1ccc(N(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[(6aS)-4-(3-acetamidopropanoyl)-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 YXNRAYORJITPPQ-ARGHZKTBSA-N. The full InChI is InChI=1S/C26H37N5O5/c1-16(2)14-20(28-25(35)18-6-8-19(9-7-18)29(4)5)26(36)30-13-11-21-24(30)22(33)15-31(21)23(34)10-12-27-17(3)32/h6-9,16,20-21,24H,10-15H2,1-5H3,(H,27,32)(H,28,35)/t20-,21?,24-/m0/s1.

What are the key properties of N-[(2S)-1-[(6aS)-4-(3-acetamidopropanoyl)-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-[(6aS)-4-(3-acetamidopropanoyl)-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 499.61 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(6aS)-4-(3-acetamidopropanoyl)-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 68955992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).