(2S)-2-azido-3-[2-[(2S,3S,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid

C45H44N4O7 — CID 100991204

About (2S)-2-azido-3-[2-[(2S,3S,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid

(2S)-2-azido-3-[2-[(2S,3S,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid (PubChem CID 100991204) has the molecular formula C45H44N4O7 and a molecular weight of 752.87 g/mol. Its IUPAC name is (2S)-2-azido-3-[2-[(2S,3S,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-azido-3-[2-[(2S,3S,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid
• PubChem CID: 100991204
• Molecular Formula: C45H44N4O7
• Molecular Weight: 752.87 g/mol
• Exact Mass: 752.32
• IUPAC Name: (2S)-2-azido-3-[2-[(2S,3S,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid
• SMILES: [N-]=[N+]=N[C@@H](Cc1c([C@@H]2O[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C45H44N4O7/c46-49-48-38(45(50)51)25-36-35-23-13-14-24-37(35)47-40(36)42-44(55-29-34-21-11-4-12-22-34)43(54-28-33-19-9-3-10-20-33)41(53-27-32-17-7-2-8-18-32)39(56-42)30-52-26-31-15-5-1-6-16-31/h1-24,38-39,41-44,47H,25-30H2,(H,50,51)/t38-,39-,41-,42-,43+,44-/m0/s1
• InChIKey: JWLMLFQIXLXMGB-KQJCSQOZSA-N
• XLogP: 8.89
• TPSA: 148.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.87
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azido-3-[2-[(2S,3S,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid?

The IUPAC name of (2S)-2-azido-3-[2-[(2S,3S,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid (CID 100991204) is (2S)-2-azido-3-[2-[(2S,3S,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid.

What is the SMILES notation for (2S)-2-azido-3-[2-[(2S,3S,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid?

The canonical SMILES for (2S)-2-azido-3-[2-[(2S,3S,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid is [N-]=[N+]=N[C@@H](Cc1c([C@@H]2O[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-azido-3-[2-[(2S,3S,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid?

The InChIKey is JWLMLFQIXLXMGB-KQJCSQOZSA-N. The full InChI is InChI=1S/C45H44N4O7/c46-49-48-38(45(50)51)25-36-35-23-13-14-24-37(35)47-40(36)42-44(55-29-34-21-11-4-12-22-34)43(54-28-33-19-9-3-10-20-33)41(53-27-32-17-7-2-8-18-32)39(56-42)30-52-26-31-15-5-1-6-16-31/h1-24,38-39,41-44,47H,25-30H2,(H,50,51)/t38-,39-,41-,42-,43+,44-/m0/s1.

What are the key properties of (2S)-2-azido-3-[2-[(2S,3S,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid?

(2S)-2-azido-3-[2-[(2S,3S,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid has a molecular weight of 752.87 g/mol, XLogP of 8.89, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-azido-3-[2-[(2S,3S,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 100991204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).