N-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide

C26H42N4O3 — CID 23796494

IUPACN-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
SMILESCOCC(=O)N1CC(N(Cc2ccccc2C)CC(C)C)CC1C(=O)NC1CCC(N)CC1
InChIInChI=1S/C26H42N4O3/c1-18(2)14-29(15-20-8-6-5-7-19(20)3)23-13-24(30(16-23)25(31)17-33-4)26(32)28-22-11-9-21(27)10-12-22/h5-8,18,21-24H,9-17,27H2,1-4H3,(H,28,32)
InChIKeyXPDXBHMFHPGELV-UHFFFAOYSA-N
MW458.65 g/mol
LogP2.46
Rot. Bonds9

About N-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide

N-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23796494) has the molecular formula C26H42N4O3 and a molecular weight of 458.65 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
PubChem CID23796494
Molecular FormulaC26H42N4O3
Molecular Weight458.65 g/mol
Exact Mass458.33
IUPAC NameN-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
SMILESCOCC(=O)N1CC(N(Cc2ccccc2C)CC(C)C)CC1C(=O)NC1CCC(N)CC1
InChIInChI=1S/C26H42N4O3/c1-18(2)14-29(15-20-8-6-5-7-19(20)3)23-13-24(30(16-23)25(31)17-33-4)26(32)28-22-11-9-21(27)10-12-22/h5-8,18,21-24H,9-17,27H2,1-4H3,(H,28,32)
InChIKeyXPDXBHMFHPGELV-UHFFFAOYSA-N
XLogP2.46
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide (CID 23796494) is N-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide is COCC(=O)N1CC(N(Cc2ccccc2C)CC(C)C)CC1C(=O)NC1CCC(N)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is XPDXBHMFHPGELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O3/c1-18(2)14-29(15-20-8-6-5-7-19(20)3)23-13-24(30(16-23)25(31)17-33-4)26(32)28-22-11-9-21(27)10-12-22/h5-8,18,21-24H,9-17,27H2,1-4H3,(H,28,32).
What are the key properties of N-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
N-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 458.65 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23796494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).