(8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C20H23N5O6 — CID 11958579

IUPAC(8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESCC1(C(=O)N2CC3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)CC1
InChIInChI=1S/C20H23N5O6/c1-19(5-6-19)18(28)24-11-20(9-15(24)17(27)22-10-16(21)26)8-14(23-31-20)12-3-2-4-13(7-12)25(29)30/h2-4,7,15H,5-6,8-11H2,1H3,(H2,21,26)(H,22,27)/t15-,20?/m0/s1
InChIKeyOERNYXSSDXOMLH-OOJLDXBWSA-N
MW429.43 g/mol
LogP0.46
Rot. Bonds6

About (8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 11958579) has the molecular formula C20H23N5O6 and a molecular weight of 429.43 g/mol. Its IUPAC name is (8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID11958579
Molecular FormulaC20H23N5O6
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name(8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESCC1(C(=O)N2CC3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)CC1
InChIInChI=1S/C20H23N5O6/c1-19(5-6-19)18(28)24-11-20(9-15(24)17(27)22-10-16(21)26)8-14(23-31-20)12-3-2-4-13(7-12)25(29)30/h2-4,7,15H,5-6,8-11H2,1H3,(H2,21,26)(H,22,27)/t15-,20?/m0/s1
InChIKeyOERNYXSSDXOMLH-OOJLDXBWSA-N
XLogP0.46
TPSA157.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 11958579) is (8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CC1(C(=O)N2CC3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)CC1.
What is the InChIKey of (8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is OERNYXSSDXOMLH-OOJLDXBWSA-N. The full InChI is InChI=1S/C20H23N5O6/c1-19(5-6-19)18(28)24-11-20(9-15(24)17(27)22-10-16(21)26)8-14(23-31-20)12-3-2-4-13(7-12)25(29)30/h2-4,7,15H,5-6,8-11H2,1H3,(H2,21,26)(H,22,27)/t15-,20?/m0/s1.
What are the key properties of (8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-(2-amino-2-oxoethyl)-7-(1-methylcyclopropanecarbonyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 11958579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).