methyl 4-[(2-amino-3-methylbutanoyl)amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate;hydrochloride

C21H30ClN9O5 — CID 130276702

About methyl 4-[(2-amino-3-methylbutanoyl)amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate;hydrochloride

methyl 4-[(2-amino-3-methylbutanoyl)amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate;hydrochloride (PubChem CID 130276702) has the molecular formula C21H30ClN9O5 and a molecular weight of 523.98 g/mol. Its IUPAC name is methyl 4-[(2-amino-3-methylbutanoyl)amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 4-[(2-amino-3-methylbutanoyl)amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate;hydrochloride
• PubChem CID: 130276702
• Molecular Formula: C21H30ClN9O5
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.21
• IUPAC Name: methyl 4-[(2-amino-3-methylbutanoyl)amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate;hydrochloride
• SMILES: COC(=O)CCC(NC(=O)C(N)C(C)C)C(=O)N1c2ncccc2CC1C(=O)NCc1nn[nH]n1.Cl
• InChI: InChI=1S/C21H29N9O5.ClH/c1-11(2)17(22)20(33)25-13(6-7-16(31)35-3)21(34)30-14(9-12-5-4-8-23-18(12)30)19(32)24-10-15-26-28-29-27-15;/h4-5,8,11,13-14,17H,6-7,9-10,22H2,1-3H3,(H,24,32)(H,25,33)(H,26,27,28,29);1H
• InChIKey: ISKMEGYABVWPPX-UHFFFAOYSA-N
• XLogP: -0.99
• TPSA: 198.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-3-methylbutanoyl)amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate;hydrochloride?

The IUPAC name of methyl 4-[(2-amino-3-methylbutanoyl)amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate;hydrochloride (CID 130276702) is methyl 4-[(2-amino-3-methylbutanoyl)amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate;hydrochloride.

What is the SMILES notation for methyl 4-[(2-amino-3-methylbutanoyl)amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate;hydrochloride?

The canonical SMILES for methyl 4-[(2-amino-3-methylbutanoyl)amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate;hydrochloride is COC(=O)CCC(NC(=O)C(N)C(C)C)C(=O)N1c2ncccc2CC1C(=O)NCc1nn[nH]n1.Cl.

What is the InChIKey of methyl 4-[(2-amino-3-methylbutanoyl)amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate;hydrochloride?

The InChIKey is ISKMEGYABVWPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O5.ClH/c1-11(2)17(22)20(33)25-13(6-7-16(31)35-3)21(34)30-14(9-12-5-4-8-23-18(12)30)19(32)24-10-15-26-28-29-27-15;/h4-5,8,11,13-14,17H,6-7,9-10,22H2,1-3H3,(H,24,32)(H,25,33)(H,26,27,28,29);1H.

What are the key properties of methyl 4-[(2-amino-3-methylbutanoyl)amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate;hydrochloride?

methyl 4-[(2-amino-3-methylbutanoyl)amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate;hydrochloride has a molecular weight of 523.98 g/mol, XLogP of -0.99, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2-amino-3-methylbutanoyl)amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate;hydrochloride is sourced from PubChem (CID 130276702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).