(2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C26H28FN5O4 — CID 59002910

IUPAC(2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC(C)C[C@H]1COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C26H28FN5O4/c1-14(2)10-15-12-36-25-22(29-8-5-9-31-13-30-17-6-3-4-7-18(17)31)20(27)21(28)19-23(25)32(15)11-16(24(19)33)26(34)35/h3-4,6-7,11,13-15,29H,5,8-10,12,28H2,1-2H3,(H,34,35)/t15-/m0/s1
InChIKeyHUUFVSKMMBDALH-HNNXBMFYSA-N
MW493.54 g/mol
LogP4.25
Rot. Bonds8

About (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 59002910) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID59002910
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name(2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC(C)C[C@H]1COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C26H28FN5O4/c1-14(2)10-15-12-36-25-22(29-8-5-9-31-13-30-17-6-3-4-7-18(17)31)20(27)21(28)19-23(25)32(15)11-16(24(19)33)26(34)35/h3-4,6-7,11,13-15,29H,5,8-10,12,28H2,1-2H3,(H,34,35)/t15-/m0/s1
InChIKeyHUUFVSKMMBDALH-HNNXBMFYSA-N
XLogP4.25
TPSA124.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 59002910) is (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC(C)C[C@H]1COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is HUUFVSKMMBDALH-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-14(2)10-15-12-36-25-22(29-8-5-9-31-13-30-17-6-3-4-7-18(17)31)20(27)21(28)19-23(25)32(15)11-16(24(19)33)26(34)35/h3-4,6-7,11,13-15,29H,5,8-10,12,28H2,1-2H3,(H,34,35)/t15-/m0/s1.
What are the key properties of (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
(2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 493.54 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 59002910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).