(4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide

C22H41N3O3 — CID 172579585

IUPAC(4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide
SMILESCCCC[C@H](NC(=O)CC(C)(C)C)C(=O)N1C[C@H](CCC)CC1C(=O)NCC
InChIInChI=1S/C22H41N3O3/c1-7-10-12-17(24-19(26)14-22(4,5)6)21(28)25-15-16(11-8-2)13-18(25)20(27)23-9-3/h16-18H,7-15H2,1-6H3,(H,23,27)(H,24,26)/t16-,17+,18?/m1/s1
InChIKeyACFHYGUVJMLLKO-DVKDBIPTSA-N
MW395.59 g/mol
LogP3.25
Rot. Bonds10

About (4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide

(4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide (PubChem CID 172579585) has the molecular formula C22H41N3O3 and a molecular weight of 395.59 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide
PubChem CID172579585
Molecular FormulaC22H41N3O3
Molecular Weight395.59 g/mol
Exact Mass395.31
IUPAC Name(4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide
SMILESCCCC[C@H](NC(=O)CC(C)(C)C)C(=O)N1C[C@H](CCC)CC1C(=O)NCC
InChIInChI=1S/C22H41N3O3/c1-7-10-12-17(24-19(26)14-22(4,5)6)21(28)25-15-16(11-8-2)13-18(25)20(27)23-9-3/h16-18H,7-15H2,1-6H3,(H,23,27)(H,24,26)/t16-,17+,18?/m1/s1
InChIKeyACFHYGUVJMLLKO-DVKDBIPTSA-N
XLogP3.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate
CID 172579596
2-(3,3-dimethylbutanoylamino)pentanoic acid
CID 43631047
tert-butyl N-[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamate
CID 131721927
(2S)-2-(3-cyclobutylpropanoylamino)hexanoic acid
CID 120615360
(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 88939714
2-[(2-cyclopropylacetyl)amino]hexanoic acid
CID 43469695
2-(4-cyclohexylbutanoylamino)hexanoic acid
CID 43387726
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid
CID 175709456
2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid
CID 63896583
2-(2-cyclohexylethylcarbamoylamino)hexanoic acid
CID 61206108
tert-butyl 2-[[1-cyclohexyl-2-[4-methyl-2-[[1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate
CID 143357252

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide?
The IUPAC name of (4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide (CID 172579585) is (4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide is CCCC[C@H](NC(=O)CC(C)(C)C)C(=O)N1C[C@H](CCC)CC1C(=O)NCC.
What is the InChIKey of (4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide?
The InChIKey is ACFHYGUVJMLLKO-DVKDBIPTSA-N. The full InChI is InChI=1S/C22H41N3O3/c1-7-10-12-17(24-19(26)14-22(4,5)6)21(28)25-15-16(11-8-2)13-18(25)20(27)23-9-3/h16-18H,7-15H2,1-6H3,(H,23,27)(H,24,26)/t16-,17+,18?/m1/s1.
What are the key properties of (4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide?
(4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide has a molecular weight of 395.59 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 172579585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).