propan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate

C24H32N4O7 — CID 55454563

IUPACpropan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCCC1CCC2(CC1)NC(=O)N(CC(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-])C2=O
InChIInChI=1S/C24H32N4O7/c1-4-16-9-11-24(12-10-16)22(31)27(23(32)26-24)14-20(29)25-18(13-21(30)35-15(2)3)17-7-5-6-8-19(17)28(33)34/h5-8,15-16,18H,4,9-14H2,1-3H3,(H,25,29)(H,26,32)
InChIKeyLTWLLVRTYDXATF-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.98
Rot. Bonds9

About propan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate (PubChem CID 55454563) has the molecular formula C24H32N4O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate
PubChem CID55454563
Molecular FormulaC24H32N4O7
Molecular Weight488.54 g/mol
Exact Mass488.23
IUPAC Namepropan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCCC1CCC2(CC1)NC(=O)N(CC(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-])C2=O
InChIInChI=1S/C24H32N4O7/c1-4-16-9-11-24(12-10-16)22(31)27(23(32)26-24)14-20(29)25-18(13-21(30)35-15(2)3)17-7-5-6-8-19(17)28(33)34/h5-8,15-16,18H,4,9-14H2,1-3H3,(H,25,29)(H,26,32)
InChIKeyLTWLLVRTYDXATF-UHFFFAOYSA-N
XLogP2.98
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
(4-methoxy-2-nitrophenyl) 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55340769
propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 119695105
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55421646
propan-2-yl 3-(2-chlorophenyl)-3-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]propanoate
CID 24554387
propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55567105
2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-pyridin-2-ylacetamide
CID 51266020
propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate
CID 46547110
2-(4-ethoxyphenoxy)-N'-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]propanehydrazide
CID 55344117
2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 40748938
N-(2-chlorophenyl)-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7180932

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate (CID 55454563) is propan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate is CCC1CCC2(CC1)NC(=O)N(CC(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-])C2=O.
What is the InChIKey of propan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is LTWLLVRTYDXATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O7/c1-4-16-9-11-24(12-10-16)22(31)27(23(32)26-24)14-20(29)25-18(13-21(30)35-15(2)3)17-7-5-6-8-19(17)28(33)34/h5-8,15-16,18H,4,9-14H2,1-3H3,(H,25,29)(H,26,32).
What are the key properties of propan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 488.54 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55454563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).