[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C20H23N3O6 — CID 8731969

IUPAC[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C20H23N3O6/c1-12(18(26)22-20(28)21-14-4-2-3-5-14)29-19(27)13-6-8-15(9-7-13)23-16(24)10-11-17(23)25/h6-9,12,14H,2-5,10-11H2,1H3,(H2,21,22,26,28)/t12-/m0/s1
InChIKeyJBDHZJKCOUHTEE-LBPRGKRZSA-N
MW401.42 g/mol
LogP1.65
Rot. Bonds5

About [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 8731969) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID8731969
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C20H23N3O6/c1-12(18(26)22-20(28)21-14-4-2-3-5-14)29-19(27)13-6-8-15(9-7-13)23-16(24)10-11-17(23)25/h6-9,12,14H,2-5,10-11H2,1H3,(H2,21,22,26,28)/t12-/m0/s1
InChIKeyJBDHZJKCOUHTEE-LBPRGKRZSA-N
XLogP1.65
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731900
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732402
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
CID 26807690
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55442446
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133587
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761509
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307143
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 55358871
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 43015464
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 7844796
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211747
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 40616563

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 8731969) is [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is C[C@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)NC(=O)NC1CCCC1.
What is the InChIKey of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is JBDHZJKCOUHTEE-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-12(18(26)22-20(28)21-14-4-2-3-5-14)29-19(27)13-6-8-15(9-7-13)23-16(24)10-11-17(23)25/h6-9,12,14H,2-5,10-11H2,1H3,(H2,21,22,26,28)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 401.42 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8731969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).