2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide

C37H49N5O4 — CID 19074632

About 2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide

2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide (PubChem CID 19074632) has the molecular formula C37H49N5O4 and a molecular weight of 627.83 g/mol. Its IUPAC name is 2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide
• PubChem CID: 19074632
• Molecular Formula: C37H49N5O4
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.38
• IUPAC Name: 2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide
• SMILES: CCc1cc(CN(C)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CC(=O)NC(C3CCCCC3)C2=O)cc(CC)c1CC
• InChI: InChI=1S/C37H49N5O4/c1-5-25-17-24(18-26(6-2)29(25)7-3)21-41(4)36(45)32(19-28-20-38-31-16-12-11-15-30(28)31)39-33(43)22-42-23-34(44)40-35(37(42)46)27-13-9-8-10-14-27/h11-12,15-18,20,27,32,35,38H,5-10,13-14,19,21-23H2,1-4H3,(H,39,43)(H,40,44)
• InChIKey: OPGCBERSSLEKQJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 114.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide?

The IUPAC name of 2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide (CID 19074632) is 2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide.

What is the SMILES notation for 2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide?

The canonical SMILES for 2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide is CCc1cc(CN(C)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CC(=O)NC(C3CCCCC3)C2=O)cc(CC)c1CC.

What is the InChIKey of 2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide?

The InChIKey is OPGCBERSSLEKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O4/c1-5-25-17-24(18-26(6-2)29(25)7-3)21-41(4)36(45)32(19-28-20-38-31-16-12-11-15-30(28)31)39-33(43)22-42-23-34(44)40-35(37(42)46)27-13-9-8-10-14-27/h11-12,15-18,20,27,32,35,38H,5-10,13-14,19,21-23H2,1-4H3,(H,39,43)(H,40,44).

What are the key properties of 2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide?

2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide has a molecular weight of 627.83 g/mol, XLogP of 4.45, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide is sourced from PubChem (CID 19074632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).