5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid

C35H46N2O5Si — CID 69109769

About 5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid

5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid (PubChem CID 69109769) has the molecular formula C35H46N2O5Si and a molecular weight of 602.85 g/mol. Its IUPAC name is 5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid
• PubChem CID: 69109769
• Molecular Formula: C35H46N2O5Si
• Molecular Weight: 602.85 g/mol
• Exact Mass: 602.32
• IUPAC Name: 5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid
• SMILES: CC[C@@H](Cc1ccc2[nH]c(C(=O)O)cc2c1)NC[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(OCc2ccccc2)c(CO)c1
• InChI: InChI=1S/C35H46N2O5Si/c1-7-29(18-25-13-15-30-27(17-25)20-31(37-30)34(39)40)36-21-33(42-43(5,6)35(2,3)4)26-14-16-32(28(19-26)22-38)41-23-24-11-9-8-10-12-24/h8-17,19-20,29,33,36-38H,7,18,21-23H2,1-6H3,(H,39,40)/t29-,33+/m0/s1
• InChIKey: LENMFIHCJQBWOV-RYCFQHDISA-N
• XLogP: 7.61
• TPSA: 103.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.85
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid (CID 69109769) is 5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid is CC[C@@H](Cc1ccc2[nH]c(C(=O)O)cc2c1)NC[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(OCc2ccccc2)c(CO)c1.

What is the InChIKey of 5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid?

The InChIKey is LENMFIHCJQBWOV-RYCFQHDISA-N. The full InChI is InChI=1S/C35H46N2O5Si/c1-7-29(18-25-13-15-30-27(17-25)20-31(37-30)34(39)40)36-21-33(42-43(5,6)35(2,3)4)26-14-16-32(28(19-26)22-38)41-23-24-11-9-8-10-12-24/h8-17,19-20,29,33,36-38H,7,18,21-23H2,1-6H3,(H,39,40)/t29-,33+/m0/s1.

What are the key properties of 5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid?

5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid has a molecular weight of 602.85 g/mol, XLogP of 7.61, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 69109769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).