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

C30H35N9O6 — CID 130275724

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

4-[[2-cyclopentyl-2-[(2-phenylacetyl)amino]acetyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid (PubChem CID 130275724) has the molecular formula C30H35N9O6 and a molecular weight of 617.67 g/mol. Its IUPAC name is 4-[[2-cyclopentyl-2-[(2-phenylacetyl)amino]acetyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-cyclopentyl-2-[(2-phenylacetyl)amino]acetyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
• PubChem CID: 130275724
• Molecular Formula: C30H35N9O6
• Molecular Weight: 617.67 g/mol
• Exact Mass: 617.27
• IUPAC Name: 4-[[2-cyclopentyl-2-[(2-phenylacetyl)amino]acetyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
• SMILES: O=C(O)CCC(NC(=O)C(NC(=O)Cc1ccccc1)C1CCCC1)C(=O)N1c2ncccc2CC1C(=O)NCc1nn[nH]n1
• InChI: InChI=1S/C30H35N9O6/c40-24(15-18-7-2-1-3-8-18)34-26(19-9-4-5-10-19)29(44)33-21(12-13-25(41)42)30(45)39-22(16-20-11-6-14-31-27(20)39)28(43)32-17-23-35-37-38-36-23/h1-3,6-8,11,14,19,21-22,26H,4-5,9-10,12-13,15-17H2,(H,32,43)(H,33,44)(H,34,40)(H,41,42)(H,35,36,37,38)
• InChIKey: GXLOSWGSRJJRQY-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 212.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.67
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[2-cyclopentyl-2-[(2-phenylacetyl)amino]acetyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid (CID 130275724) is 4-[[2-cyclopentyl-2-[(2-phenylacetyl)amino]acetyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid.

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

The canonical SMILES for 4-[[2-cyclopentyl-2-[(2-phenylacetyl)amino]acetyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid is O=C(O)CCC(NC(=O)C(NC(=O)Cc1ccccc1)C1CCCC1)C(=O)N1c2ncccc2CC1C(=O)NCc1nn[nH]n1.

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

The InChIKey is GXLOSWGSRJJRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O6/c40-24(15-18-7-2-1-3-8-18)34-26(19-9-4-5-10-19)29(44)33-21(12-13-25(41)42)30(45)39-22(16-20-11-6-14-31-27(20)39)28(43)32-17-23-35-37-38-36-23/h1-3,6-8,11,14,19,21-22,26H,4-5,9-10,12-13,15-17H2,(H,32,43)(H,33,44)(H,34,40)(H,41,42)(H,35,36,37,38).

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

4-[[2-cyclopentyl-2-[(2-phenylacetyl)amino]acetyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid has a molecular weight of 617.67 g/mol, XLogP of 0.44, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-cyclopentyl-2-[(2-phenylacetyl)amino]acetyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid is sourced from PubChem (CID 130275724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).