1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid

C28H34N2O7 — CID 54082819

About 1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid

1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 54082819) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is 1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid
• PubChem CID: 54082819
• Molecular Formula: C28H34N2O7
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.24
• IUPAC Name: 1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid
• SMILES: CC(C)(C)C(=O)O[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1c2ccccc2CC1C(=O)O
• InChI: InChI=1S/C28H34N2O7/c1-28(2,3)26(34)37-23(15-9-10-16-29-27(35)36-18-19-11-5-4-6-12-19)24(31)30-21-14-8-7-13-20(21)17-22(30)25(32)33/h4-8,11-14,22-23H,9-10,15-18H2,1-3H3,(H,29,35)(H,32,33)/t22?,23-/m0/s1
• InChIKey: MOHWBMGEXVTOSK-WCSIJFPASA-N
• XLogP: 4.08
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid?

The IUPAC name of 1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid (CID 54082819) is 1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid.

What is the SMILES notation for 1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid?

The canonical SMILES for 1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid is CC(C)(C)C(=O)O[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1c2ccccc2CC1C(=O)O.

What is the InChIKey of 1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid?

The InChIKey is MOHWBMGEXVTOSK-WCSIJFPASA-N. The full InChI is InChI=1S/C28H34N2O7/c1-28(2,3)26(34)37-23(15-9-10-16-29-27(35)36-18-19-11-5-4-6-12-19)24(31)30-21-14-8-7-13-20(21)17-22(30)25(32)33/h4-8,11-14,22-23H,9-10,15-18H2,1-3H3,(H,29,35)(H,32,33)/t22?,23-/m0/s1.

What are the key properties of 1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid?

1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 510.59 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 54082819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).