N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C29H37N5O5 — CID 77473213

About N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 77473213) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 77473213
• Molecular Formula: C29H37N5O5
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.28
• IUPAC Name: N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)NCC(=O)C(=O)N1CCC(N(C)C)CC1
• InChI: InChI=1S/C29H37N5O5/c1-20(26(36)30-19-25(35)29(39)34-16-14-23(15-17-34)33(2)3)31-28(38)24(18-21-10-6-4-7-11-21)32-27(37)22-12-8-5-9-13-22/h4-13,20,23-24H,14-19H2,1-3H3,(H,30,36)(H,31,38)(H,32,37)
• InChIKey: RLTMZIDLPHIPKE-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 77473213) is N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

What is the SMILES notation for N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is CC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)NCC(=O)C(=O)N1CCC(N(C)C)CC1.

What is the InChIKey of N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The InChIKey is RLTMZIDLPHIPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-20(26(36)30-19-25(35)29(39)34-16-14-23(15-17-34)33(2)3)31-28(38)24(18-21-10-6-4-7-11-21)32-27(37)22-12-8-5-9-13-22/h4-13,20,23-24H,14-19H2,1-3H3,(H,30,36)(H,31,38)(H,32,37).

What are the key properties of N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 535.65 g/mol, XLogP of 0.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 77473213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).