4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid

C30H36N8O6 — CID 118953374

About 4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid

4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid (PubChem CID 118953374) has the molecular formula C30H36N8O6 and a molecular weight of 604.67 g/mol. Its IUPAC name is 4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid
• PubChem CID: 118953374
• Molecular Formula: C30H36N8O6
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.28
• IUPAC Name: 4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)N1c2ccccc2CC1C(=O)NCc1nn[nH]n1
• InChI: InChI=1S/C30H36N8O6/c1-3-18(2)27(33-25(39)15-19-9-5-4-6-10-19)29(43)32-21(13-14-26(40)41)30(44)38-22-12-8-7-11-20(22)16-23(38)28(42)31-17-24-34-36-37-35-24/h4-12,18,21,23,27H,3,13-17H2,1-2H3,(H,31,42)(H,32,43)(H,33,39)(H,40,41)(H,34,35,36,37)/t18-,21?,23?,27-/m0/s1
• InChIKey: WXOBINFPJVSYQZ-JRXUTTNBSA-N
• XLogP: 0.90
• TPSA: 199.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid?

The IUPAC name of 4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid (CID 118953374) is 4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid.

What is the SMILES notation for 4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid?

The canonical SMILES for 4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid is CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)N1c2ccccc2CC1C(=O)NCc1nn[nH]n1.

What is the InChIKey of 4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid?

The InChIKey is WXOBINFPJVSYQZ-JRXUTTNBSA-N. The full InChI is InChI=1S/C30H36N8O6/c1-3-18(2)27(33-25(39)15-19-9-5-4-6-10-19)29(43)32-21(13-14-26(40)41)30(44)38-22-12-8-7-11-20(22)16-23(38)28(42)31-17-24-34-36-37-35-24/h4-12,18,21,23,27H,3,13-17H2,1-2H3,(H,31,42)(H,32,43)(H,33,39)(H,40,41)(H,34,35,36,37)/t18-,21?,23?,27-/m0/s1.

What are the key properties of 4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid?

4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid has a molecular weight of 604.67 g/mol, XLogP of 0.90, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid is sourced from PubChem (CID 118953374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).