N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide

C21H37N5O4 — CID 3751797

IUPACN-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(CC(N)=O)C(=O)C1CC(NC(=O)NC2CCCCC2)CN1C(=O)CC(C)(C)C
InChIInChI=1S/C21H37N5O4/c1-21(2,3)11-18(28)26-12-15(10-16(26)19(29)25(4)13-17(22)27)24-20(30)23-14-8-6-5-7-9-14/h14-16H,5-13H2,1-4H3,(H2,22,27)(H2,23,24,30)
InChIKeyJYABCJSARFLLHF-UHFFFAOYSA-N
MW423.56 g/mol
LogP0.97
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide

N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 3751797) has the molecular formula C21H37N5O4 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID3751797
Molecular FormulaC21H37N5O4
Molecular Weight423.56 g/mol
Exact Mass423.28
IUPAC NameN-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(CC(N)=O)C(=O)C1CC(NC(=O)NC2CCCCC2)CN1C(=O)CC(C)(C)C
InChIInChI=1S/C21H37N5O4/c1-21(2,3)11-18(28)26-12-15(10-16(26)19(29)25(4)13-17(22)27)24-20(30)23-14-8-6-5-7-9-14/h14-16H,5-13H2,1-4H3,(H2,22,27)(H2,23,24,30)
InChIKeyJYABCJSARFLLHF-UHFFFAOYSA-N
XLogP0.97
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide (CID 3751797) is N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide is CN(CC(N)=O)C(=O)C1CC(NC(=O)NC2CCCCC2)CN1C(=O)CC(C)(C)C.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is JYABCJSARFLLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O4/c1-21(2,3)11-18(28)26-12-15(10-16(26)19(29)25(4)13-17(22)27)24-20(30)23-14-8-6-5-7-9-14/h14-16H,5-13H2,1-4H3,(H2,22,27)(H2,23,24,30).
What are the key properties of N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide?
N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 3751797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).