5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine

C47H53N3O8S — CID 10941827

About 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine

5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine (PubChem CID 10941827) has the molecular formula C47H53N3O8S and a molecular weight of 820.02 g/mol. Its IUPAC name is 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine.

Molecular Properties

• Compound Name: 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
• PubChem CID: 10941827
• Molecular Formula: C47H53N3O8S
• Molecular Weight: 820.02 g/mol
• Exact Mass: 819.36
• IUPAC Name: 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
• SMILES: NCCCCCOC[C@H]1O[C@@H](OCCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccncc1
• InChI: InChI=1S/C47H53N3O8S/c48-26-13-4-14-29-53-35-43-44(55-34-38-23-27-49-28-24-38)45(56-32-36-15-5-1-6-16-36)46(57-33-37-17-7-2-8-18-37)47(58-43)54-30-25-39-31-50(42-22-12-11-21-41(39)42)59(51,52)40-19-9-3-10-20-40/h1-3,5-12,15-24,27-28,31,43-47H,4,13-14,25-26,29-30,32-35,48H2/t43-,44-,45+,46-,47-/m1/s1
• InChIKey: CXCZGCICLRBDDV-ZTQXLAMASA-N
• XLogP: 7.46
• TPSA: 133.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.02
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine?

The IUPAC name of 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine (CID 10941827) is 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine.

What is the SMILES notation for 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine?

The canonical SMILES for 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine is NCCCCCOC[C@H]1O[C@@H](OCCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccncc1.

What is the InChIKey of 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine?

The InChIKey is CXCZGCICLRBDDV-ZTQXLAMASA-N. The full InChI is InChI=1S/C47H53N3O8S/c48-26-13-4-14-29-53-35-43-44(55-34-38-23-27-49-28-24-38)45(56-32-36-15-5-1-6-16-36)46(57-33-37-17-7-2-8-18-37)47(58-43)54-30-25-39-31-50(42-22-12-11-21-41(39)42)59(51,52)40-19-9-3-10-20-40/h1-3,5-12,15-24,27-28,31,43-47H,4,13-14,25-26,29-30,32-35,48H2/t43-,44-,45+,46-,47-/m1/s1.

What are the key properties of 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine?

5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine has a molecular weight of 820.02 g/mol, XLogP of 7.46, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine is sourced from PubChem (CID 10941827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).