benzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate

C25H35N3O5 — CID 143358514

IUPACbenzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate
SMILESCCC1CC(C=O)N(C(=O)C(NC(=O)NCC(=O)OCc2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C25H35N3O5/c1-2-18-13-21(16-29)28(15-18)24(31)23(20-11-7-4-8-12-20)27-25(32)26-14-22(30)33-17-19-9-5-3-6-10-19/h3,5-6,9-10,16,18,20-21,23H,2,4,7-8,11-15,17H2,1H3,(H2,26,27,32)
InChIKeyMNHQRCVZLWIMGR-UHFFFAOYSA-N
MW457.57 g/mol
LogP2.80
Rot. Bonds9

About benzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate

benzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate (PubChem CID 143358514) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is benzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate
PubChem CID143358514
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Namebenzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate
SMILESCCC1CC(C=O)N(C(=O)C(NC(=O)NCC(=O)OCc2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C25H35N3O5/c1-2-18-13-21(16-29)28(15-18)24(31)23(20-11-7-4-8-12-20)27-25(32)26-14-22(30)33-17-19-9-5-3-6-10-19/h3,5-6,9-10,16,18,20-21,23H,2,4,7-8,11-15,17H2,1H3,(H2,26,27,32)
InChIKeyMNHQRCVZLWIMGR-UHFFFAOYSA-N
XLogP2.80
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate with MolForge

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Related Compounds

benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane
CID 143354557
benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143102515
1-(1-cyclohexyl-2-oxo-2-phenylethyl)-3-[1-(2-formyl-4-propan-2-ylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 143361374
benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane
CID 143355279
benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143102484
benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide
CID 143360278
furan-2-ylmethyl 2-[[2-[(2S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate
CID 143360271
benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide
CID 143354744
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate
CID 143102296
benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate
CID 59137199

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate?
The IUPAC name of benzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate (CID 143358514) is benzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate.
What is the SMILES notation for benzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate?
The canonical SMILES for benzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate is CCC1CC(C=O)N(C(=O)C(NC(=O)NCC(=O)OCc2ccccc2)C2CCCCC2)C1.
What is the InChIKey of benzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate?
The InChIKey is MNHQRCVZLWIMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-2-18-13-21(16-29)28(15-18)24(31)23(20-11-7-4-8-12-20)27-25(32)26-14-22(30)33-17-19-9-5-3-6-10-19/h3,5-6,9-10,16,18,20-21,23H,2,4,7-8,11-15,17H2,1H3,(H2,26,27,32).
What are the key properties of benzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate?
benzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate has a molecular weight of 457.57 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[1-cyclohexyl-2-(4-ethyl-2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamoylamino]acetate is sourced from PubChem (CID 143358514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).