4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid

C21H26N8O5 — CID 130277147

IUPAC4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
SMILESO=C(O)CCC(NC(=O)CC1CCC1)C(=O)N1c2ncccc2C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C21H26N8O5/c30-17(9-12-3-1-4-12)24-14(6-7-18(31)32)21(34)29-15(10-13-5-2-8-22-19(13)29)20(33)23-11-16-25-27-28-26-16/h2,5,8,12,14-15H,1,3-4,6-7,9-11H2,(H,23,33)(H,24,30)(H,31,32)(H,25,26,27,28)/t14?,15-/m0/s1
InChIKeyLBKCBAFRGUWTRP-LOACHALJSA-N
MW470.49 g/mol
LogP-0.29
Rot. Bonds10

About 4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid

4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid (PubChem CID 130277147) has the molecular formula C21H26N8O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is 4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid.

Molecular Properties

Compound Name4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
PubChem CID130277147
Molecular FormulaC21H26N8O5
Molecular Weight470.49 g/mol
Exact Mass470.20
IUPAC Name4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
SMILESO=C(O)CCC(NC(=O)CC1CCC1)C(=O)N1c2ncccc2C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C21H26N8O5/c30-17(9-12-3-1-4-12)24-14(6-7-18(31)32)21(34)29-15(10-13-5-2-8-22-19(13)29)20(33)23-11-16-25-27-28-26-16/h2,5,8,12,14-15H,1,3-4,6-7,9-11H2,(H,23,33)(H,24,30)(H,31,32)(H,25,26,27,28)/t14?,15-/m0/s1
InChIKeyLBKCBAFRGUWTRP-LOACHALJSA-N
XLogP-0.29
TPSA183.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?
The IUPAC name of 4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid (CID 130277147) is 4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid.
What is the SMILES notation for 4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?
The canonical SMILES for 4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid is O=C(O)CCC(NC(=O)CC1CCC1)C(=O)N1c2ncccc2C[C@H]1C(=O)NCc1nn[nH]n1.
What is the InChIKey of 4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?
The InChIKey is LBKCBAFRGUWTRP-LOACHALJSA-N. The full InChI is InChI=1S/C21H26N8O5/c30-17(9-12-3-1-4-12)24-14(6-7-18(31)32)21(34)29-15(10-13-5-2-8-22-19(13)29)20(33)23-11-16-25-27-28-26-16/h2,5,8,12,14-15H,1,3-4,6-7,9-11H2,(H,23,33)(H,24,30)(H,31,32)(H,25,26,27,28)/t14?,15-/m0/s1.
What are the key properties of 4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?
4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid has a molecular weight of 470.49 g/mol, XLogP of -0.29, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid is sourced from PubChem (CID 130277147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).