3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid

C24H32Cl2N4O7 — CID 21336843

About 3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid

3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 21336843) has the molecular formula C24H32Cl2N4O7 and a molecular weight of 559.45 g/mol. Its IUPAC name is 3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid
• PubChem CID: 21336843
• Molecular Formula: C24H32Cl2N4O7
• Molecular Weight: 559.45 g/mol
• Exact Mass: 558.16
• IUPAC Name: 3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid
• SMILES: COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1COC(=O)C(N)CC(=O)O
• InChI: InChI=1S/C24H32Cl2N4O7/c1-36-24(35)30-9-8-29(21(31)11-15-4-5-16(25)17(26)10-15)19(13-28-6-2-3-7-28)20(30)14-37-23(34)18(27)12-22(32)33/h4-5,10,18-20H,2-3,6-9,11-14,27H2,1H3,(H,32,33)
• InChIKey: SGURUCMOFCJDEZ-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 142.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.45
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid (CID 21336843) is 3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid is COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1COC(=O)C(N)CC(=O)O.

What is the InChIKey of 3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid?

The InChIKey is SGURUCMOFCJDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Cl2N4O7/c1-36-24(35)30-9-8-29(21(31)11-15-4-5-16(25)17(26)10-15)19(13-28-6-2-3-7-28)20(30)14-37-23(34)18(27)12-22(32)33/h4-5,10,18-20H,2-3,6-9,11-14,27H2,1H3,(H,32,33).

What are the key properties of 3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid?

3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 559.45 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 21336843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).