[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C21H29N3O5 — CID 7798856

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccccc1N1C[C@H](C(=O)OCC(=O)NC(=O)NCCC(C)C)CC1=O
InChIInChI=1S/C21H29N3O5/c1-4-15-7-5-6-8-17(15)24-12-16(11-19(24)26)20(27)29-13-18(25)23-21(28)22-10-9-14(2)3/h5-8,14,16H,4,9-13H2,1-3H3,(H2,22,23,25,28)/t16-/m1/s1
InChIKeyIZVZFVBUGDNNRI-MRXNPFEDSA-N
MW403.48 g/mol
LogP2.02
Rot. Bonds8

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7798856) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7798856
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccccc1N1C[C@H](C(=O)OCC(=O)NC(=O)NCCC(C)C)CC1=O
InChIInChI=1S/C21H29N3O5/c1-4-15-7-5-6-8-17(15)24-12-16(11-19(24)26)20(27)29-13-18(25)23-21(28)22-10-9-14(2)3/h5-8,14,16H,4,9-13H2,1-3H3,(H2,22,23,25,28)/t16-/m1/s1
InChIKeyIZVZFVBUGDNNRI-MRXNPFEDSA-N
XLogP2.02
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466383
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7798726
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798565
[2-(methylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7798822
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7799027
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908616
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7798733
[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466582
[2-(ethylcarbamoylamino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824461
[2-(ethylcarbamoylamino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824462
[2-(cycloheptylamino)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466578
[2-(2-methylanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466529

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7798856) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccccc1N1C[C@H](C(=O)OCC(=O)NC(=O)NCCC(C)C)CC1=O.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IZVZFVBUGDNNRI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-4-15-7-5-6-8-17(15)24-12-16(11-19(24)26)20(27)29-13-18(25)23-21(28)22-10-9-14(2)3/h5-8,14,16H,4,9-13H2,1-3H3,(H2,22,23,25,28)/t16-/m1/s1.
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7798856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).