(8S)-N-(2-amino-2-oxoethyl)-7-(4-methoxybenzoyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C23H23N5O7 — CID 11958580

IUPAC(8S)-N-(2-amino-2-oxoethyl)-7-(4-methoxybenzoyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESCOc1ccc(C(=O)N2CC3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1
InChIInChI=1S/C23H23N5O7/c1-34-17-7-5-14(6-8-17)22(31)27-13-23(11-19(27)21(30)25-12-20(24)29)10-18(26-35-23)15-3-2-4-16(9-15)28(32)33/h2-9,19H,10-13H2,1H3,(H2,24,29)(H,25,30)/t19-,23?/m0/s1
InChIKeyLXESIHXAHQMYGN-HSTJUUNISA-N
MW481.47 g/mol
LogP0.98
Rot. Bonds7

About (8S)-N-(2-amino-2-oxoethyl)-7-(4-methoxybenzoyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8S)-N-(2-amino-2-oxoethyl)-7-(4-methoxybenzoyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 11958580) has the molecular formula C23H23N5O7 and a molecular weight of 481.47 g/mol. Its IUPAC name is (8S)-N-(2-amino-2-oxoethyl)-7-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID11958580
Molecular FormulaC23H23N5O7
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name(8S)-N-(2-amino-2-oxoethyl)-7-(4-methoxybenzoyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESCOc1ccc(C(=O)N2CC3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1
InChIInChI=1S/C23H23N5O7/c1-34-17-7-5-14(6-8-17)22(31)27-13-23(11-19(27)21(30)25-12-20(24)29)10-18(26-35-23)15-3-2-4-16(9-15)28(32)33/h2-9,19H,10-13H2,1H3,(H2,24,29)(H,25,30)/t19-,23?/m0/s1
InChIKeyLXESIHXAHQMYGN-HSTJUUNISA-N
XLogP0.98
TPSA166.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 11958580) is (8S)-N-(2-amino-2-oxoethyl)-7-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is COc1ccc(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-(4-methoxybenzoyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is LXESIHXAHQMYGN-HSTJUUNISA-N. The full InChI is InChI=1S/C23H23N5O7/c1-34-17-7-5-14(6-8-17)22(31)27-13-23(11-19(27)21(30)25-12-20(24)29)10-18(26-35-23)15-3-2-4-16(9-15)28(32)33/h2-9,19H,10-13H2,1H3,(H2,24,29)(H,25,30)/t19-,23?/m0/s1.
What are the key properties of (8S)-N-(2-amino-2-oxoethyl)-7-(4-methoxybenzoyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8S)-N-(2-amino-2-oxoethyl)-7-(4-methoxybenzoyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 481.47 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-(2-amino-2-oxoethyl)-7-(4-methoxybenzoyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 11958580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).