2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide

C28H26N4O10 — CID 163138818

IUPAC2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4[NH+]([O-])O)C(=O)[C@@H]3C1[C@@H]1C(=O)N(c3ccccc3[NH+]([O-])O)C(=O)[C@H]21
InChIInChI=1S/C28H26N4O10/c1-3-42-28(37)18-12(2)17-20-22(26(35)29(24(20)33)13-8-4-6-10-15(13)31(38)39)19(18)23-21(17)25(34)30(27(23)36)14-9-5-7-11-16(14)32(40)41/h4-11,17,19-23,31-32,38,40H,3H2,1-2H3/t17?,19?,20-,21-,22-,23+/m1/s1
InChIKeyIZIAHOFWSGHIDH-QZDASKLBSA-N
MW578.53 g/mol
LogP-0.46
Rot. Bonds6

About 2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide

2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163138818) has the molecular formula C28H26N4O10 and a molecular weight of 578.53 g/mol. Its IUPAC name is 2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide
PubChem CID163138818
Molecular FormulaC28H26N4O10
Molecular Weight578.53 g/mol
Exact Mass578.16
IUPAC Name2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4[NH+]([O-])O)C(=O)[C@@H]3C1[C@@H]1C(=O)N(c3ccccc3[NH+]([O-])O)C(=O)[C@H]21
InChIInChI=1S/C28H26N4O10/c1-3-42-28(37)18-12(2)17-20-22(26(35)29(24(20)33)13-8-4-6-10-15(13)31(38)39)19(18)23-21(17)25(34)30(27(23)36)14-9-5-7-11-16(14)32(40)41/h4-11,17,19-23,31-32,38,40H,3H2,1-2H3/t17?,19?,20-,21-,22-,23+/m1/s1
InChIKeyIZIAHOFWSGHIDH-QZDASKLBSA-N
XLogP-0.46
TPSA196.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.53
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide with MolForge

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Related Compounds

2-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-hydroxybenzeneamine oxide
CID 163146420
ethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate
CID 163124988
2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide
CID 163136854
ethyl (2S,6S,8S,12R)-4,10-bis(2-bromophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 124766611
ethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 92853464
N-hydroxy-2-[10-[2-[hydroxy(oxido)azaniumyl]phenyl]-3,5,9,11-tetraoxo-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzeneamine oxide
CID 163174534
2-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide
CID 163138154
ethyl 1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 2829187
ethyl (2S,6S,8S,12S)-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 124720658
ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 124766770
2-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-N-hydroxybenzeneamine oxide
CID 163170059
2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide
CID 163170061

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide (CID 163138818) is 2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide is CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4[NH+]([O-])O)C(=O)[C@@H]3C1[C@@H]1C(=O)N(c3ccccc3[NH+]([O-])O)C(=O)[C@H]21.
What is the InChIKey of 2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is IZIAHOFWSGHIDH-QZDASKLBSA-N. The full InChI is InChI=1S/C28H26N4O10/c1-3-42-28(37)18-12(2)17-20-22(26(35)29(24(20)33)13-8-4-6-10-15(13)31(38)39)19(18)23-21(17)25(34)30(27(23)36)14-9-5-7-11-16(14)32(40)41/h4-11,17,19-23,31-32,38,40H,3H2,1-2H3/t17?,19?,20-,21-,22-,23+/m1/s1.
What are the key properties of 2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide?
2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 578.53 g/mol, XLogP of -0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R,8R,12R)-13-ethoxycarbonyl-10-[2-[hydroxy(oxido)azaniumyl]phenyl]-14-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163138818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).