benzyl (4S)-4-[(2-cyclohexylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate

C30H36N8O5 — CID 140801548

About benzyl (4S)-4-[(2-cyclohexylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate

benzyl (4S)-4-[(2-cyclohexylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate (PubChem CID 140801548) has the molecular formula C30H36N8O5 and a molecular weight of 588.67 g/mol. Its IUPAC name is benzyl (4S)-4-[(2-cyclohexylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate.

Molecular Properties

• Compound Name: benzyl (4S)-4-[(2-cyclohexylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate
• PubChem CID: 140801548
• Molecular Formula: C30H36N8O5
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.28
• IUPAC Name: benzyl (4S)-4-[(2-cyclohexylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate
• SMILES: O=C(CC1CCCCC1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N1c2ncccc2C[C@H]1C(=O)NCc1nn[nH]n1
• InChI: InChI=1S/C30H36N8O5/c39-26(16-20-8-3-1-4-9-20)33-23(13-14-27(40)43-19-21-10-5-2-6-11-21)30(42)38-24(17-22-12-7-15-31-28(22)38)29(41)32-18-25-34-36-37-35-25/h2,5-7,10-12,15,20,23-24H,1,3-4,8-9,13-14,16-19H2,(H,32,41)(H,33,39)(H,34,35,36,37)/t23-,24-/m0/s1
• InChIKey: PGIZYMJWSCBWNG-ZEQRLZLVSA-N
• XLogP: 2.15
• TPSA: 172.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl (4S)-4-[(2-cyclohexylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate (CID 140801548) is benzyl (4S)-4-[(2-cyclohexylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate.

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

The canonical SMILES for benzyl (4S)-4-[(2-cyclohexylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate is O=C(CC1CCCCC1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N1c2ncccc2C[C@H]1C(=O)NCc1nn[nH]n1.

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

The InChIKey is PGIZYMJWSCBWNG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H36N8O5/c39-26(16-20-8-3-1-4-9-20)33-23(13-14-27(40)43-19-21-10-5-2-6-11-21)30(42)38-24(17-22-12-7-15-31-28(22)38)29(41)32-18-25-34-36-37-35-25/h2,5-7,10-12,15,20,23-24H,1,3-4,8-9,13-14,16-19H2,(H,32,41)(H,33,39)(H,34,35,36,37)/t23-,24-/m0/s1.

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

benzyl (4S)-4-[(2-cyclohexylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate has a molecular weight of 588.67 g/mol, XLogP of 2.15, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-4-[(2-cyclohexylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate is sourced from PubChem (CID 140801548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).