5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid

C22H22N8O6 — CID 155426767

IUPAC5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cccnc1-c1nnc(-c2ncccc2NC(=O)CCCC(=O)O)nn1
InChIInChI=1S/C22H22N8O6/c31-15(7-1-9-17(33)34)25-13-5-3-11-23-19(13)21-27-29-22(30-28-21)20-14(6-4-12-24-20)26-16(32)8-2-10-18(35)36/h3-6,11-12H,1-2,7-10H2,(H,25,31)(H,26,32)(H,33,34)(H,35,36)
InChIKeyWDSWMMDCQBUGNG-UHFFFAOYSA-N
MW494.47 g/mol
LogP1.78
Rot. Bonds12

About 5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid

5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid (PubChem CID 155426767) has the molecular formula C22H22N8O6 and a molecular weight of 494.47 g/mol. Its IUPAC name is 5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid
PubChem CID155426767
Molecular FormulaC22H22N8O6
Molecular Weight494.47 g/mol
Exact Mass494.17
IUPAC Name5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cccnc1-c1nnc(-c2ncccc2NC(=O)CCCC(=O)O)nn1
InChIInChI=1S/C22H22N8O6/c31-15(7-1-9-17(33)34)25-13-5-3-11-23-19(13)21-27-29-22(30-28-21)20-14(6-4-12-24-20)26-16(32)8-2-10-18(35)36/h3-6,11-12H,1-2,7-10H2,(H,25,31)(H,26,32)(H,33,34)(H,35,36)
InChIKeyWDSWMMDCQBUGNG-UHFFFAOYSA-N
XLogP1.78
TPSA210.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

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CID 144761202
6-[(8-chloroquinolin-5-yl)amino]-6-oxohexanoic acid
CID 60941268
3-(decanoylamino)pyridine-2-carboxylic acid
CID 104740091
10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoic acid
CID 68544848
4-chloro-N-(2-methyl-3-pyridinyl)butanamide
CID 79042686
5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid
CID 60662508
5-oxo-5-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pentanoic acid
CID 17435174
5-bromo-N-(2-pyrazol-1-yl-3-pyridinyl)pentanamide
CID 107909063
5-oxo-5-[2-(2-phenoxyethoxy)anilino]pentanoic acid
CID 17130914
5-(3-chloro-2-fluoroanilino)-5-oxopentanoic acid
CID 43396608
12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid
CID 18796099
10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid (CID 155426767) is 5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1cccnc1-c1nnc(-c2ncccc2NC(=O)CCCC(=O)O)nn1.
What is the InChIKey of 5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid?
The InChIKey is WDSWMMDCQBUGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O6/c31-15(7-1-9-17(33)34)25-13-5-3-11-23-19(13)21-27-29-22(30-28-21)20-14(6-4-12-24-20)26-16(32)8-2-10-18(35)36/h3-6,11-12H,1-2,7-10H2,(H,25,31)(H,26,32)(H,33,34)(H,35,36).
What are the key properties of 5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid?
5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid has a molecular weight of 494.47 g/mol, XLogP of 1.78, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155426767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).