N-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide

C22H28N4O7 — CID 171566754

IUPACN-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C(=O)C2CCCN2C(=O)CNC(=O)C2CCC(=O)N2)cc1OC
InChIInChI=1S/C22H28N4O7/c1-32-16-7-5-13(10-17(16)33-2)11-23-22(31)20(29)15-4-3-9-26(15)19(28)12-24-21(30)14-6-8-18(27)25-14/h5,7,10,14-15H,3-4,6,8-9,11-12H2,1-2H3,(H,23,31)(H,24,30)(H,25,27)
InChIKeyMXZXADDNMXQOJM-UHFFFAOYSA-N
MW460.49 g/mol
LogP-0.73
Rot. Bonds9

About N-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide

N-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 171566754) has the molecular formula C22H28N4O7 and a molecular weight of 460.49 g/mol. Its IUPAC name is N-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID171566754
Molecular FormulaC22H28N4O7
Molecular Weight460.49 g/mol
Exact Mass460.20
IUPAC NameN-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C(=O)C2CCCN2C(=O)CNC(=O)C2CCC(=O)N2)cc1OC
InChIInChI=1S/C22H28N4O7/c1-32-16-7-5-13(10-17(16)33-2)11-23-22(31)20(29)15-4-3-9-26(15)19(28)12-24-21(30)14-6-8-18(27)25-14/h5,7,10,14-15H,3-4,6,8-9,11-12H2,1-2H3,(H,23,31)(H,24,30)(H,25,27)
InChIKeyMXZXADDNMXQOJM-UHFFFAOYSA-N
XLogP-0.73
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide (CID 171566754) is N-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide is COc1ccc(CNC(=O)C(=O)C2CCCN2C(=O)CNC(=O)C2CCC(=O)N2)cc1OC.
What is the InChIKey of N-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is MXZXADDNMXQOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O7/c1-32-16-7-5-13(10-17(16)33-2)11-23-22(31)20(29)15-4-3-9-26(15)19(28)12-24-21(30)14-6-8-18(27)25-14/h5,7,10,14-15H,3-4,6,8-9,11-12H2,1-2H3,(H,23,31)(H,24,30)(H,25,27).
What are the key properties of N-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide?
N-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 460.49 g/mol, XLogP of -0.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 171566754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).