carboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate

C22H29N3O8 — CID 87221095

IUPACcarboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate
SMILESCC1(N2C(=O)C=CC2=O)CCC(C(CCCCN)C(=O)OC(=O)O)CC1N1C(=O)CCC1=O
InChIInChI=1S/C22H29N3O8/c1-22(25-18(28)7-8-19(25)29)10-9-13(12-15(22)24-16(26)5-6-17(24)27)14(4-2-3-11-23)20(30)33-21(31)32/h7-8,13-15H,2-6,9-12,23H2,1H3,(H,31,32)
InChIKeyCQUUYXZCCDWGNX-UHFFFAOYSA-N
MW463.49 g/mol
LogP0.95
Rot. Bonds8

About carboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate

carboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate (PubChem CID 87221095) has the molecular formula C22H29N3O8 and a molecular weight of 463.49 g/mol. Its IUPAC name is carboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate.

Molecular Properties

Compound Namecarboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate
PubChem CID87221095
Molecular FormulaC22H29N3O8
Molecular Weight463.49 g/mol
Exact Mass463.20
IUPAC Namecarboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate
SMILESCC1(N2C(=O)C=CC2=O)CCC(C(CCCCN)C(=O)OC(=O)O)CC1N1C(=O)CCC1=O
InChIInChI=1S/C22H29N3O8/c1-22(25-18(28)7-8-19(25)29)10-9-13(12-15(22)24-16(26)5-6-17(24)27)14(4-2-3-11-23)20(30)33-21(31)32/h7-8,13-15H,2-6,9-12,23H2,1H3,(H,31,32)
InChIKeyCQUUYXZCCDWGNX-UHFFFAOYSA-N
XLogP0.95
TPSA164.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

Carboxy 6-amino-2-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
CID 22146486
Carboxy 6-amino-2-[4-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
CID 87148390
Carboxy 6-aminodecanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
CID 87167982
Carboxy 6-amino-6-[1-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
CID 87187866
Carboxy 5-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
CID 87989039

Frequently Asked Questions

What is the IUPAC name of carboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate?
The IUPAC name of carboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate (CID 87221095) is carboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate.
What is the SMILES notation for carboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate?
The canonical SMILES for carboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate is CC1(N2C(=O)C=CC2=O)CCC(C(CCCCN)C(=O)OC(=O)O)CC1N1C(=O)CCC1=O.
What is the InChIKey of carboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate?
The InChIKey is CQUUYXZCCDWGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O8/c1-22(25-18(28)7-8-19(25)29)10-9-13(12-15(22)24-16(26)5-6-17(24)27)14(4-2-3-11-23)20(30)33-21(31)32/h7-8,13-15H,2-6,9-12,23H2,1H3,(H,31,32).
What are the key properties of carboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate?
carboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate has a molecular weight of 463.49 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate is sourced from PubChem (CID 87221095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).