About (8S)-N-(2-amino-2-oxoethyl)-3-(3-nitrophenyl)-7-propanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
(8S)-N-(2-amino-2-oxoethyl)-3-(3-nitrophenyl)-7-propanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 11958578) has the molecular formula C18H21N5O6
and a molecular weight of 403.40 g/mol. Its IUPAC name is (8S)-N-(2-amino-2-oxoethyl)-3-(3-nitrophenyl)-7-propanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
Molecular Properties
| Compound Name | (8S)-N-(2-amino-2-oxoethyl)-3-(3-nitrophenyl)-7-propanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide |
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| PubChem CID | 11958578 |
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| Molecular Formula | C18H21N5O6 |
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| Molecular Weight | 403.40 g/mol |
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| Exact Mass | 403.15 |
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| IUPAC Name | (8S)-N-(2-amino-2-oxoethyl)-3-(3-nitrophenyl)-7-propanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide |
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| SMILES | CCC(=O)N1CC2(CC(c3cccc([N+](=O)[O-])c3)=NO2)C[C@H]1C(=O)NCC(N)=O |
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| InChI | InChI=1S/C18H21N5O6/c1-2-16(25)22-10-18(8-14(22)17(26)20-9-15(19)24)7-13(21-29-18)11-4-3-5-12(6-11)23(27)28/h3-6,14H,2,7-10H2,1H3,(H2,19,24)(H,20,26)/t14-,18?/m0/s1 |
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| InChIKey | WAXIYLFOCSUAME-PIVQAISJSA-N |
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| XLogP | 0.07 |
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| TPSA | 157.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 403.40 |
| LogP ≤ 5 | 0.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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)-3-(3-nitrophenyl)-7-propanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (8S)-N-(2-amino-2-oxoethyl)-3-(3-nitrophenyl)-7-propanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 11958578) is (8S)-N-(2-amino-2-oxoethyl)-3-(3-nitrophenyl)-7-propanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (8S)-N-(2-amino-2-oxoethyl)-3-(3-nitrophenyl)-7-propanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (8S)-N-(2-amino-2-oxoethyl)-3-(3-nitrophenyl)-7-propanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CCC(=O)N1CC2(CC(c3cccc([N+](=O)[O-])c3)=NO2)C[C@H]1C(=O)NCC(N)=O.
What is the InChIKey of (8S)-N-(2-amino-2-oxoethyl)-3-(3-nitrophenyl)-7-propanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is WAXIYLFOCSUAME-PIVQAISJSA-N. The full InChI is InChI=1S/C18H21N5O6/c1-2-16(25)22-10-18(8-14(22)17(26)20-9-15(19)24)7-13(21-29-18)11-4-3-5-12(6-11)23(27)28/h3-6,14H,2,7-10H2,1H3,(H2,19,24)(H,20,26)/t14-,18?/m0/s1.
What are the key properties of (8S)-N-(2-amino-2-oxoethyl)-3-(3-nitrophenyl)-7-propanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8S)-N-(2-amino-2-oxoethyl)-3-(3-nitrophenyl)-7-propanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 0.07, 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)-3-(3-nitrophenyl)-7-propanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 11958578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).