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

C21H37N5O4 — CID 11865798

IUPAC(2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(CC(N)=O)C(=O)[C@@H]1C[C@H](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)/t15-,16-/m0/s1
InChIKeyJYABCJSARFLLHF-HOTGVXAUSA-N
MW423.56 g/mol
LogP0.97
Rot. Bonds6

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

(2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 11865798) has the molecular formula C21H37N5O4 and a molecular weight of 423.56 g/mol. Its IUPAC name is (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID11865798
Molecular FormulaC21H37N5O4
Molecular Weight423.56 g/mol
Exact Mass423.28
IUPAC Name(2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(CC(N)=O)C(=O)[C@@H]1C[C@H](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)/t15-,16-/m0/s1
InChIKeyJYABCJSARFLLHF-HOTGVXAUSA-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

Analyze (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide
CID 3751797
(2R,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 162860064
N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3667407
(2S,4S)-N-(2-amino-2-oxoethyl)-1-(furan-2-carbonyl)-N-methyl-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 7049477
N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 4984346
(4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate
CID 11882021
2-[cyclopropylcarbamoyl(methyl)amino]acetamide
CID 115583065
(2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide
CID 66828881
1-cyclobutyl-3-cyclohexylurea
CID 17217147
methyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate
CID 11865855
2-[cyclohexylcarbamoyl(ethyl)amino]acetamide
CID 103101665
1-cyclobutyl-3-(2,2-dimethylpropyl)urea
CID 115617999

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide (CID 11865798) is (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide is CN(CC(N)=O)C(=O)[C@@H]1C[C@H](NC(=O)NC2CCCCC2)CN1C(=O)CC(C)(C)C.
What is the InChIKey of (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is JYABCJSARFLLHF-HOTGVXAUSA-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)/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-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 (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11865798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).