cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate

C23H41N3O4 — CID 143102317

IUPACcyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate
SMILESCCC(CC)C(NC(=O)NC(C(=O)N1CCCC1C)C(C)(C)C)C(=O)OCC1CC1
InChIInChI=1S/C23H41N3O4/c1-7-17(8-2)18(21(28)30-14-16-11-12-16)24-22(29)25-19(23(4,5)6)20(27)26-13-9-10-15(26)3/h15-19H,7-14H2,1-6H3,(H2,24,25,29)
InChIKeyIQEJLCPVLXSKMA-UHFFFAOYSA-N
MW423.60 g/mol
LogP3.47
Rot. Bonds9

About cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate

cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate (PubChem CID 143102317) has the molecular formula C23H41N3O4 and a molecular weight of 423.60 g/mol. Its IUPAC name is cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate.

Molecular Properties

Compound Namecyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate
PubChem CID143102317
Molecular FormulaC23H41N3O4
Molecular Weight423.60 g/mol
Exact Mass423.31
IUPAC Namecyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate
SMILESCCC(CC)C(NC(=O)NC(C(=O)N1CCCC1C)C(C)(C)C)C(=O)OCC1CC1
InChIInChI=1S/C23H41N3O4/c1-7-17(8-2)18(21(28)30-14-16-11-12-16)24-22(29)25-19(23(4,5)6)20(27)26-13-9-10-15(26)3/h15-19H,7-14H2,1-6H3,(H2,24,25,29)
InChIKeyIQEJLCPVLXSKMA-UHFFFAOYSA-N
XLogP3.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethylamino)-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142517218
3,3-dimethyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 21057232
4-cyclobutyl-3-formamido-2-oxobutanamide;1-(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea;propane
CID 143105489
1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea
CID 143361317
methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 170412054
cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate
CID 143315745
7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide
CID 166823528
N-[(E)-1-methoxybut-1-enyl]-4,4-dimethyl-2-(2-methylpyrrolidin-1-yl)pent-1-en-3-amine
CID 144831315
1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea
CID 143352818
N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 176699952
1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea
CID 143101488
2-ethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 110728155

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate?
The IUPAC name of cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate (CID 143102317) is cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate.
What is the SMILES notation for cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate?
The canonical SMILES for cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate is CCC(CC)C(NC(=O)NC(C(=O)N1CCCC1C)C(C)(C)C)C(=O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate?
The InChIKey is IQEJLCPVLXSKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O4/c1-7-17(8-2)18(21(28)30-14-16-11-12-16)24-22(29)25-19(23(4,5)6)20(27)26-13-9-10-15(26)3/h15-19H,7-14H2,1-6H3,(H2,24,25,29).
What are the key properties of cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate?
cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate has a molecular weight of 423.60 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate is sourced from PubChem (CID 143102317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).