[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate

C21H35N3O5 — CID 8982234

IUPAC[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
SMILESCCCC1(CCC)NC(=O)N(CC(=O)O[C@@H](C)C(=O)NC2CCCCCC2)C1=O
InChIInChI=1S/C21H35N3O5/c1-4-12-21(13-5-2)19(27)24(20(28)23-21)14-17(25)29-15(3)18(26)22-16-10-8-6-7-9-11-16/h15-16H,4-14H2,1-3H3,(H,22,26)(H,23,28)/t15-/m0/s1
InChIKeyMXIBZXLSCFYHMA-HNNXBMFYSA-N
MW409.53 g/mol
LogP2.65
Rot. Bonds9

About [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate (PubChem CID 8982234) has the molecular formula C21H35N3O5 and a molecular weight of 409.53 g/mol. Its IUPAC name is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
PubChem CID8982234
Molecular FormulaC21H35N3O5
Molecular Weight409.53 g/mol
Exact Mass409.26
IUPAC Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
SMILESCCCC1(CCC)NC(=O)N(CC(=O)O[C@@H](C)C(=O)NC2CCCCCC2)C1=O
InChIInChI=1S/C21H35N3O5/c1-4-12-21(13-5-2)19(27)24(20(28)23-21)14-17(25)29-15(3)18(26)22-16-10-8-6-7-9-11-16/h15-16H,4-14H2,1-3H3,(H,22,26)(H,23,28)/t15-/m0/s1
InChIKeyMXIBZXLSCFYHMA-HNNXBMFYSA-N
XLogP2.65
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617533
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 8982136
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617430
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469730
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4R)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 8572471
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 8982311
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7710156
[2-(cyclopropylamino)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617522
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 8982293
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617460
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 8880825
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 8982182

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
The IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate (CID 8982234) is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
The canonical SMILES for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate is CCCC1(CCC)NC(=O)N(CC(=O)O[C@@H](C)C(=O)NC2CCCCCC2)C1=O.
What is the InChIKey of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
The InChIKey is MXIBZXLSCFYHMA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H35N3O5/c1-4-12-21(13-5-2)19(27)24(20(28)23-21)14-17(25)29-15(3)18(26)22-16-10-8-6-7-9-11-16/h15-16H,4-14H2,1-3H3,(H,22,26)(H,23,28)/t15-/m0/s1.
What are the key properties of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate has a molecular weight of 409.53 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate is sourced from PubChem (CID 8982234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).