2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide

C32H41N7O4 — CID 75112118

About 2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide

2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide (PubChem CID 75112118) has the molecular formula C32H41N7O4 and a molecular weight of 587.73 g/mol. Its IUPAC name is 2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide
• PubChem CID: 75112118
• Molecular Formula: C32H41N7O4
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.32
• IUPAC Name: 2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide
• SMILES: CN(C)c1ccc(C(=O)N2CCN(C(=O)NC3CCCCC3)C(C(=O)NC(Cc3c[nH]c4ccccc34)C(N)=O)C2)cc1
• InChI: InChI=1S/C32H41N7O4/c1-37(2)24-14-12-21(13-15-24)31(42)38-16-17-39(32(43)35-23-8-4-3-5-9-23)28(20-38)30(41)36-27(29(33)40)18-22-19-34-26-11-7-6-10-25(22)26/h6-7,10-15,19,23,27-28,34H,3-5,8-9,16-18,20H2,1-2H3,(H2,33,40)(H,35,43)(H,36,41)
• InChIKey: OGKXXFMDVZKFHC-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 143.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide?

The IUPAC name of 2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide (CID 75112118) is 2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide.

What is the SMILES notation for 2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide?

The canonical SMILES for 2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide is CN(C)c1ccc(C(=O)N2CCN(C(=O)NC3CCCCC3)C(C(=O)NC(Cc3c[nH]c4ccccc34)C(N)=O)C2)cc1.

What is the InChIKey of 2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide?

The InChIKey is OGKXXFMDVZKFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O4/c1-37(2)24-14-12-21(13-15-24)31(42)38-16-17-39(32(43)35-23-8-4-3-5-9-23)28(20-38)30(41)36-27(29(33)40)18-22-19-34-26-11-7-6-10-25(22)26/h6-7,10-15,19,23,27-28,34H,3-5,8-9,16-18,20H2,1-2H3,(H2,33,40)(H,35,43)(H,36,41).

What are the key properties of 2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide?

2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide has a molecular weight of 587.73 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide is sourced from PubChem (CID 75112118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).