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

C28H40N4O4 — CID 142850758

About N-[1-[(3aR,6aS)-4-(cyclohexanecarbonyl)-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-[1-[(3aR,6aS)-4-(cyclohexanecarbonyl)-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 142850758) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is N-[1-[(3aR,6aS)-4-(cyclohexanecarbonyl)-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-[1-[(3aR,6aS)-4-(cyclohexanecarbonyl)-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: 142850758
• Molecular Formula: C28H40N4O4
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.30
• IUPAC Name: N-[1-[(3aR,6aS)-4-(cyclohexanecarbonyl)-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(C)CC(NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)C1CCCCC1
• InChI: InChI=1S/C28H40N4O4/c1-18(2)16-22(29-26(34)19-10-12-21(13-11-19)30(3)4)28(36)31-15-14-23-25(31)24(33)17-32(23)27(35)20-8-6-5-7-9-20/h10-13,18,20,22-23,25H,5-9,14-17H2,1-4H3,(H,29,34)/t22?,23-,25+/m1/s1
• InChIKey: OKVFBWVLWLMOAJ-OMQKAAQBSA-N
• XLogP: 2.86
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aR,6aS)-4-(cyclohexanecarbonyl)-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-[1-[(3aR,6aS)-4-(cyclohexanecarbonyl)-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 142850758) is N-[1-[(3aR,6aS)-4-(cyclohexanecarbonyl)-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-[1-[(3aR,6aS)-4-(cyclohexanecarbonyl)-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-[1-[(3aR,6aS)-4-(cyclohexanecarbonyl)-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(C)CC(NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)C1CCCCC1.

What is the InChIKey of N-[1-[(3aR,6aS)-4-(cyclohexanecarbonyl)-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 OKVFBWVLWLMOAJ-OMQKAAQBSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-18(2)16-22(29-26(34)19-10-12-21(13-11-19)30(3)4)28(36)31-15-14-23-25(31)24(33)17-32(23)27(35)20-8-6-5-7-9-20/h10-13,18,20,22-23,25H,5-9,14-17H2,1-4H3,(H,29,34)/t22?,23-,25+/m1/s1.

What are the key properties of N-[1-[(3aR,6aS)-4-(cyclohexanecarbonyl)-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-[1-[(3aR,6aS)-4-(cyclohexanecarbonyl)-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 496.65 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aR,6aS)-4-(cyclohexanecarbonyl)-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 142850758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).