5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid

C28H30Cl2N8O6 — CID 18726076

IUPAC5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid
SMILESCC(C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1c(Cl)cccc1Cl)N1CCCCC(NC(=O)c2cccnc2)C1=O
InChIInChI=1S/C28H30Cl2N8O6/c1-16(37-11-3-2-9-21(28(37)44)32-27(43)17-6-5-10-31-14-17)26(42)33-22(13-25(40)41)23(39)15-38-24(34-35-36-38)12-18-19(29)7-4-8-20(18)30/h4-8,10,14,16,21-22H,2-3,9,11-13,15H2,1H3,(H,32,43)(H,33,42)(H,40,41)
InChIKeyQMUQQUSZTJGWNM-UHFFFAOYSA-N
MW645.50 g/mol
LogP1.69
Rot. Bonds12

About 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid

5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid (PubChem CID 18726076) has the molecular formula C28H30Cl2N8O6 and a molecular weight of 645.50 g/mol. Its IUPAC name is 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid
PubChem CID18726076
Molecular FormulaC28H30Cl2N8O6
Molecular Weight645.50 g/mol
Exact Mass644.17
IUPAC Name5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid
SMILESCC(C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1c(Cl)cccc1Cl)N1CCCCC(NC(=O)c2cccnc2)C1=O
InChIInChI=1S/C28H30Cl2N8O6/c1-16(37-11-3-2-9-21(28(37)44)32-27(43)17-6-5-10-31-14-17)26(42)33-22(13-25(40)41)23(39)15-38-24(34-35-36-38)12-18-19(29)7-4-8-20(18)30/h4-8,10,14,16,21-22H,2-3,9,11-13,15H2,1H3,(H,32,43)(H,33,42)(H,40,41)
InChIKeyQMUQQUSZTJGWNM-UHFFFAOYSA-N
XLogP1.69
TPSA189.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.50
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid?
The IUPAC name of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid (CID 18726076) is 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid.
What is the SMILES notation for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid?
The canonical SMILES for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid is CC(C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1c(Cl)cccc1Cl)N1CCCCC(NC(=O)c2cccnc2)C1=O.
What is the InChIKey of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid?
The InChIKey is QMUQQUSZTJGWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N8O6/c1-16(37-11-3-2-9-21(28(37)44)32-27(43)17-6-5-10-31-14-17)26(42)33-22(13-25(40)41)23(39)15-38-24(34-35-36-38)12-18-19(29)7-4-8-20(18)30/h4-8,10,14,16,21-22H,2-3,9,11-13,15H2,1H3,(H,32,43)(H,33,42)(H,40,41).
What are the key properties of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid?
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid has a molecular weight of 645.50 g/mol, XLogP of 1.69, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-[2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid is sourced from PubChem (CID 18726076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).