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

C22H29N3O8 — CID 87148390

IUPACcarboxy 6-amino-2-[4-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
SMILESNCCCCC(C(=O)OC(=O)O)C1CCC(CN2C(=O)C=CC2=O)(N2C(=O)CCC2=O)CC1
InChIInChI=1S/C22H29N3O8/c23-12-2-1-3-15(20(30)33-21(31)32)14-8-10-22(11-9-14,25-18(28)6-7-19(25)29)13-24-16(26)4-5-17(24)27/h4-5,14-15H,1-3,6-13,23H2,(H,31,32)
InChIKeyKXUONTYPPIIMOL-UHFFFAOYSA-N
MW463.49 g/mol
LogP0.96
Rot. Bonds9

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

carboxy 6-amino-2-[4-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate (PubChem CID 87148390) has the molecular formula C22H29N3O8 and a molecular weight of 463.49 g/mol. Its IUPAC name is carboxy 6-amino-2-[4-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate.

Molecular Properties

Compound Namecarboxy 6-amino-2-[4-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
PubChem CID87148390
Molecular FormulaC22H29N3O8
Molecular Weight463.49 g/mol
Exact Mass463.20
IUPAC Namecarboxy 6-amino-2-[4-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
SMILESNCCCCC(C(=O)OC(=O)O)C1CCC(CN2C(=O)C=CC2=O)(N2C(=O)CCC2=O)CC1
InChIInChI=1S/C22H29N3O8/c23-12-2-1-3-15(20(30)33-21(31)32)14-8-10-22(11-9-14,25-18(28)6-7-19(25)29)13-24-16(26)4-5-17(24)27/h4-5,14-15H,1-3,6-13,23H2,(H,31,32)
InChIKeyKXUONTYPPIIMOL-UHFFFAOYSA-N
XLogP0.96
TPSA164.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 50.96
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-aminohexanoate;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
CID 87060961
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 6-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexyl]hexanoate
CID 87221095
Carboxy 6-aminohexanoate;1-[[1-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
CID 87667911
Carboxy 6-amino-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
CID 117973399
Carboxy 6-amino-6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
CID 130404199

Frequently Asked Questions

What is the IUPAC name of carboxy 6-amino-2-[4-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate?
The IUPAC name of carboxy 6-amino-2-[4-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate (CID 87148390) is carboxy 6-amino-2-[4-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate.
What is the SMILES notation for carboxy 6-amino-2-[4-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate?
The canonical SMILES for carboxy 6-amino-2-[4-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate is NCCCCC(C(=O)OC(=O)O)C1CCC(CN2C(=O)C=CC2=O)(N2C(=O)CCC2=O)CC1.
What is the InChIKey of carboxy 6-amino-2-[4-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate?
The InChIKey is KXUONTYPPIIMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O8/c23-12-2-1-3-15(20(30)33-21(31)32)14-8-10-22(11-9-14,25-18(28)6-7-19(25)29)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-[4-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate?
carboxy 6-amino-2-[4-(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-[4-(2,5-dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate is sourced from PubChem (CID 87148390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).