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

C24H26N8O5 — CID 118861883

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

(4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid (PubChem CID 118861883) has the molecular formula C24H26N8O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is (4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
• PubChem CID: 118861883
• Molecular Formula: C24H26N8O5
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• IUPAC Name: (4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
• SMILES: C[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1c2ncccc2C[C@H]1C(=O)NCc1nn[nH]n1)c1ccccc1
• InChI: InChI=1S/C24H26N8O5/c1-14(15-6-3-2-4-7-15)22(35)27-17(9-10-20(33)34)24(37)32-18(12-16-8-5-11-25-21(16)32)23(36)26-13-19-28-30-31-29-19/h2-8,11,14,17-18H,9-10,12-13H2,1H3,(H,26,36)(H,27,35)(H,33,34)(H,28,29,30,31)/t14-,17-,18-/m0/s1
• InChIKey: NAXOLZCJHGZLFD-WBAXXEDZSA-N
• XLogP: 0.32
• TPSA: 183.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?

The IUPAC name of (4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid (CID 118861883) is (4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid.

What is the SMILES notation for (4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?

The canonical SMILES for (4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid is C[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1c2ncccc2C[C@H]1C(=O)NCc1nn[nH]n1)c1ccccc1.

What is the InChIKey of (4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?

The InChIKey is NAXOLZCJHGZLFD-WBAXXEDZSA-N. The full InChI is InChI=1S/C24H26N8O5/c1-14(15-6-3-2-4-7-15)22(35)27-17(9-10-20(33)34)24(37)32-18(12-16-8-5-11-25-21(16)32)23(36)26-13-19-28-30-31-29-19/h2-8,11,14,17-18H,9-10,12-13H2,1H3,(H,26,36)(H,27,35)(H,33,34)(H,28,29,30,31)/t14-,17-,18-/m0/s1.

What are the key properties of (4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?

(4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid has a molecular weight of 506.52 g/mol, XLogP of 0.32, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid is sourced from PubChem (CID 118861883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).