[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate

C20H24N4O5 — CID 9385029

IUPAC[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)N(C)CCC#N
InChIInChI=1S/C20H24N4O5/c1-14(20(28)23(2)11-4-10-21)29-18(26)13-22-19(27)15-6-8-16(9-7-15)24-12-3-5-17(24)25/h6-9,14H,3-5,11-13H2,1-2H3,(H,22,27)/t14-/m1/s1
InChIKeyKTMLQUDIJZLYRS-CQSZACIVSA-N
MW400.44 g/mol
LogP0.85
Rot. Bonds8

About [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate (PubChem CID 9385029) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate.

Molecular Properties

Compound Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate
PubChem CID9385029
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)N(C)CCC#N
InChIInChI=1S/C20H24N4O5/c1-14(20(28)23(2)11-4-10-21)29-18(26)13-22-19(27)15-6-8-16(9-7-15)24-12-3-5-17(24)25/h6-9,14H,3-5,11-13H2,1-2H3,(H,22,27)/t14-/m1/s1
InChIKeyKTMLQUDIJZLYRS-CQSZACIVSA-N
XLogP0.85
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate
CID 9385030
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate
CID 9385017
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate
CID 55403516
N-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9476611
4-(2-oxopyrrolidin-1-yl)-N-propan-2-ylbenzamide
CID 6621975
N-[2-oxo-2-(pentan-2-ylamino)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 46700707
4-(2-oxopyrrolidin-1-yl)-N-(2-propan-2-yloxyethyl)benzamide
CID 110416590
N-(4-hydroxy-2,2-dimethylpentyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 111480504
1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 4030036
N-(2-methylpropyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 18106043
N-[2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 47837776
N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 27670701

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate?
The IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate (CID 9385029) is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate.
What is the SMILES notation for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate?
The canonical SMILES for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate is C[C@@H](OC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)N(C)CCC#N.
What is the InChIKey of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate?
The InChIKey is KTMLQUDIJZLYRS-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-14(20(28)23(2)11-4-10-21)29-18(26)13-22-19(27)15-6-8-16(9-7-15)24-12-3-5-17(24)25/h6-9,14H,3-5,11-13H2,1-2H3,(H,22,27)/t14-/m1/s1.
What are the key properties of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate?
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate has a molecular weight of 400.44 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate is sourced from PubChem (CID 9385029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).