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

C22H21N5O6 — CID 11958581

IUPAC(8S)-N-(2-amino-2-oxoethyl)-7-benzoyl-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESNC(=O)CNC(=O)[C@@H]1CC2(CC(c3cccc([N+](=O)[O-])c3)=NO2)CN1C(=O)c1ccccc1
InChIInChI=1S/C22H21N5O6/c23-19(28)12-24-20(29)18-11-22(13-26(18)21(30)14-5-2-1-3-6-14)10-17(25-33-22)15-7-4-8-16(9-15)27(31)32/h1-9,18H,10-13H2,(H2,23,28)(H,24,29)/t18-,22?/m0/s1
InChIKeyPAZXMUBZENDULJ-HXBUSHRASA-N
MW451.44 g/mol
LogP0.97
Rot. Bonds6

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

(8S)-N-(2-amino-2-oxoethyl)-7-benzoyl-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 11958581) has the molecular formula C22H21N5O6 and a molecular weight of 451.44 g/mol. Its IUPAC name is (8S)-N-(2-amino-2-oxoethyl)-7-benzoyl-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-benzoyl-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID11958581
Molecular FormulaC22H21N5O6
Molecular Weight451.44 g/mol
Exact Mass451.15
IUPAC Name(8S)-N-(2-amino-2-oxoethyl)-7-benzoyl-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESNC(=O)CNC(=O)[C@@H]1CC2(CC(c3cccc([N+](=O)[O-])c3)=NO2)CN1C(=O)c1ccccc1
InChIInChI=1S/C22H21N5O6/c23-19(28)12-24-20(29)18-11-22(13-26(18)21(30)14-5-2-1-3-6-14)10-17(25-33-22)15-7-4-8-16(9-15)27(31)32/h1-9,18H,10-13H2,(H2,23,28)(H,24,29)/t18-,22?/m0/s1
InChIKeyPAZXMUBZENDULJ-HXBUSHRASA-N
XLogP0.97
TPSA157.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 50.97
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-benzoyl-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-benzoyl-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 11958581) is (8S)-N-(2-amino-2-oxoethyl)-7-benzoyl-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-benzoyl-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-benzoyl-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is NC(=O)CNC(=O)[C@@H]1CC2(CC(c3cccc([N+](=O)[O-])c3)=NO2)CN1C(=O)c1ccccc1.
What is the InChIKey of (8S)-N-(2-amino-2-oxoethyl)-7-benzoyl-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is PAZXMUBZENDULJ-HXBUSHRASA-N. The full InChI is InChI=1S/C22H21N5O6/c23-19(28)12-24-20(29)18-11-22(13-26(18)21(30)14-5-2-1-3-6-14)10-17(25-33-22)15-7-4-8-16(9-15)27(31)32/h1-9,18H,10-13H2,(H2,23,28)(H,24,29)/t18-,22?/m0/s1.
What are the key properties of (8S)-N-(2-amino-2-oxoethyl)-7-benzoyl-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8S)-N-(2-amino-2-oxoethyl)-7-benzoyl-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 451.44 g/mol, XLogP of 0.97, 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-benzoyl-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 11958581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).