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

C29H34N8O6 — CID 118953386

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

3-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoic acid (PubChem CID 118953386) has the molecular formula C29H34N8O6 and a molecular weight of 590.64 g/mol. Its IUPAC name is 3-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoic acid
• PubChem CID: 118953386
• Molecular Formula: C29H34N8O6
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.26
• IUPAC Name: 3-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)N1c2ccccc2CC1C(=O)NCc1nn[nH]n1
• InChI: InChI=1S/C29H34N8O6/c1-3-17(2)26(32-24(38)13-18-9-5-4-6-10-18)28(42)31-20(15-25(39)40)29(43)37-21-12-8-7-11-19(21)14-22(37)27(41)30-16-23-33-35-36-34-23/h4-12,17,20,22,26H,3,13-16H2,1-2H3,(H,30,41)(H,31,42)(H,32,38)(H,39,40)(H,33,34,35,36)/t17-,20?,22?,26-/m0/s1
• InChIKey: MBOVSCKZERNZDB-BOBRCVOCSA-N
• XLogP: 0.51
• TPSA: 199.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoic acid (CID 118953386) is 3-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoic acid.

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

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

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

The InChIKey is MBOVSCKZERNZDB-BOBRCVOCSA-N. The full InChI is InChI=1S/C29H34N8O6/c1-3-17(2)26(32-24(38)13-18-9-5-4-6-10-18)28(42)31-20(15-25(39)40)29(43)37-21-12-8-7-11-19(21)14-22(37)27(41)30-16-23-33-35-36-34-23/h4-12,17,20,22,26H,3,13-16H2,1-2H3,(H,30,41)(H,31,42)(H,32,38)(H,39,40)(H,33,34,35,36)/t17-,20?,22?,26-/m0/s1.

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

3-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoic acid has a molecular weight of 590.64 g/mol, XLogP of 0.51, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoic acid is sourced from PubChem (CID 118953386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).