[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

C24H32N2O5 — CID 11927770

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N([C@H]3CCC[C@H](C)[C@H]3C)C2)cc1
InChIInChI=1S/C24H32N2O5/c1-14-6-5-7-21(15(14)2)26-13-19(12-22(26)28)24(30)31-17(4)23(29)25-20-10-8-18(9-11-20)16(3)27/h8-11,14-15,17,19,21H,5-7,12-13H2,1-4H3,(H,25,29)/t14-,15+,17-,19+,21-/m0/s1
InChIKeyLXIAQOSTMJRBTC-MYJBXWICSA-N
MW428.53 g/mol
LogP3.43
Rot. Bonds6

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 11927770) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID11927770
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N([C@H]3CCC[C@H](C)[C@H]3C)C2)cc1
InChIInChI=1S/C24H32N2O5/c1-14-6-5-7-21(15(14)2)26-13-19(12-22(26)28)24(30)31-17(4)23(29)25-20-10-8-18(9-11-20)16(3)27/h8-11,14-15,17,19,21H,5-7,12-13H2,1-4H3,(H,25,29)/t14-,15+,17-,19+,21-/m0/s1
InChIKeyLXIAQOSTMJRBTC-MYJBXWICSA-N
XLogP3.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928828
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928807
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11932696
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929803
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953129
1-(2,3-dimethylcyclohexyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17481851
(3R)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 11928680
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927758
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927760
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7553248
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7553180
(3R)-N-[4-(diethylcarbamoyl)phenyl]-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
CID 11928640

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (CID 11927770) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N([C@H]3CCC[C@H](C)[C@H]3C)C2)cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LXIAQOSTMJRBTC-MYJBXWICSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-14-6-5-7-21(15(14)2)26-13-19(12-22(26)28)24(30)31-17(4)23(29)25-20-10-8-18(9-11-20)16(3)27/h8-11,14-15,17,19,21H,5-7,12-13H2,1-4H3,(H,25,29)/t14-,15+,17-,19+,21-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11927770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).