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

C28H41N5O4 — CID 68963928

About N-[(2S)-1-[(6aS)-6-oxo-4-(2-piperidin-4-ylacetyl)-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-(2-piperidin-4-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (PubChem CID 68963928) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[(2S)-1-[(6aS)-6-oxo-4-(2-piperidin-4-ylacetyl)-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-(2-piperidin-4-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
• PubChem CID: 68963928
• Molecular Formula: C28H41N5O4
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.32
• IUPAC Name: N-[(2S)-1-[(6aS)-6-oxo-4-(2-piperidin-4-ylacetyl)-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)CC1CCNCC1
• InChI: InChI=1S/C28H41N5O4/c1-18(2)15-22(30-27(36)20-5-7-21(8-6-20)31(3)4)28(37)32-14-11-23-26(32)24(34)17-33(23)25(35)16-19-9-12-29-13-10-19/h5-8,18-19,22-23,26,29H,9-17H2,1-4H3,(H,30,36)/t22-,23?,26-/m0/s1
• InChIKey: OIJCDRGGKHVLGT-XTHODOOASA-N
• XLogP: 1.67
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6aS)-6-oxo-4-(2-piperidin-4-ylacetyl)-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-(2-piperidin-4-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (CID 68963928) is N-[(2S)-1-[(6aS)-6-oxo-4-(2-piperidin-4-ylacetyl)-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-(2-piperidin-4-ylacetyl)-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-(2-piperidin-4-ylacetyl)-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)CC1CCNCC1.

What is the InChIKey of N-[(2S)-1-[(6aS)-6-oxo-4-(2-piperidin-4-ylacetyl)-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 OIJCDRGGKHVLGT-XTHODOOASA-N. The full InChI is InChI=1S/C28H41N5O4/c1-18(2)15-22(30-27(36)20-5-7-21(8-6-20)31(3)4)28(37)32-14-11-23-26(32)24(34)17-33(23)25(35)16-19-9-12-29-13-10-19/h5-8,18-19,22-23,26,29H,9-17H2,1-4H3,(H,30,36)/t22-,23?,26-/m0/s1.

What are the key properties of N-[(2S)-1-[(6aS)-6-oxo-4-(2-piperidin-4-ylacetyl)-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-(2-piperidin-4-ylacetyl)-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 511.67 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(6aS)-6-oxo-4-(2-piperidin-4-ylacetyl)-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 68963928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).