5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid

C35H36ClN3O8 — CID 118435166

IUPAC5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C(=O)O)c3)c(CN[C@@H](CCCN)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C35H36ClN3O8/c1-21-24(4-2-5-27(21)23-7-8-30-33(14-23)45-11-10-44-30)20-47-32-15-31(46-19-22-12-26(34(40)41)17-38-16-22)25(13-28(32)36)18-39-29(35(42)43)6-3-9-37/h2,4-5,7-8,12-17,29,39H,3,6,9-11,18-20,37H2,1H3,(H,40,41)(H,42,43)/t29-/m0/s1
InChIKeyHPOOEZVJLFNHQV-LJAQVGFWSA-N
MW662.14 g/mol
LogP5.62
Rot. Bonds15

About 5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid

5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid (PubChem CID 118435166) has the molecular formula C35H36ClN3O8 and a molecular weight of 662.14 g/mol. Its IUPAC name is 5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid
PubChem CID118435166
Molecular FormulaC35H36ClN3O8
Molecular Weight662.14 g/mol
Exact Mass661.22
IUPAC Name5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C(=O)O)c3)c(CN[C@@H](CCCN)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C35H36ClN3O8/c1-21-24(4-2-5-27(21)23-7-8-30-33(14-23)45-11-10-44-30)20-47-32-15-31(46-19-22-12-26(34(40)41)17-38-16-22)25(13-28(32)36)18-39-29(35(42)43)6-3-9-37/h2,4-5,7-8,12-17,29,39H,3,6,9-11,18-20,37H2,1H3,(H,40,41)(H,42,43)/t29-/m0/s1
InChIKeyHPOOEZVJLFNHQV-LJAQVGFWSA-N
XLogP5.62
TPSA162.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.14
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

CID 168285553
CID 168285553
CID 164621130
CID 164621130
CID 164623383
CID 164623383
CID 168279967
CID 168279967
CID 134164876
CID 134164876
CID 134164886
CID 134164886
CID 134164897
CID 134164897
CID 134165071
CID 134165071
CID 134165072
CID 134165072
CID 134165075
CID 134165075
CID 134165077
CID 134165077
CID 134165079
CID 134165079

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid (CID 118435166) is 5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C(=O)O)c3)c(CN[C@@H](CCCN)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid?
The InChIKey is HPOOEZVJLFNHQV-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H36ClN3O8/c1-21-24(4-2-5-27(21)23-7-8-30-33(14-23)45-11-10-44-30)20-47-32-15-31(46-19-22-12-26(34(40)41)17-38-16-22)25(13-28(32)36)18-39-29(35(42)43)6-3-9-37/h2,4-5,7-8,12-17,29,39H,3,6,9-11,18-20,37H2,1H3,(H,40,41)(H,42,43)/t29-/m0/s1.
What are the key properties of 5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid?
5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid has a molecular weight of 662.14 g/mol, XLogP of 5.62, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[[(1S)-4-amino-1-carboxybutyl]amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118435166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).