carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate

C22H29N3O8 — CID 22146486

About carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate

carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate (PubChem CID 22146486) has the molecular formula C22H29N3O8 and a molecular weight of 463.49 g/mol. Its IUPAC name is carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate.

Molecular Properties

• Compound Name: carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
• PubChem CID: 22146486
• Molecular Formula: C22H29N3O8
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.20
• IUPAC Name: carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
• SMILES: NCCCCC(C(=O)OC(=O)O)C1(N2C(=O)CCC2=O)CCC(CN2C(=O)C=CC2=O)CC1
• InChI: InChI=1S/C22H29N3O8/c23-12-2-1-3-15(20(30)33-21(31)32)22(25-18(28)6-7-19(25)29)10-8-14(9-11-22)13-24-16(26)4-5-17(24)27/h4-5,14-15H,1-3,6-13,23H2,(H,31,32)
• InChIKey: CYSKOFBQDUKQJZ-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 164.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate?

The IUPAC name of carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate (CID 22146486) is carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate.

What is the SMILES notation for carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate?

The canonical SMILES for carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate is NCCCCC(C(=O)OC(=O)O)C1(N2C(=O)CCC2=O)CCC(CN2C(=O)C=CC2=O)CC1.

What is the InChIKey of carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate?

The InChIKey is CYSKOFBQDUKQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O8/c23-12-2-1-3-15(20(30)33-21(31)32)22(25-18(28)6-7-19(25)29)10-8-14(9-11-22)13-24-16(26)4-5-17(24)27/h4-5,14-15H,1-3,6-13,23H2,(H,31,32).

What are the key properties of carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate?

carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate has a molecular weight of 463.49 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate is sourced from PubChem (CID 22146486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).