(3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid

C38H50N2O8 — CID 68884339

About (3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid

(3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 68884339) has the molecular formula C38H50N2O8 and a molecular weight of 662.82 g/mol. Its IUPAC name is (3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 68884339
• Molecular Formula: C38H50N2O8
• Molecular Weight: 662.82 g/mol
• Exact Mass: 662.36
• IUPAC Name: (3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1CC(C)(C)c2ccc(CO[C@H]3CN(C(=O)O)C[C@@H](O)[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
• InChI: InChI=1S/C38H50N2O8/c1-38(2)26-39(17-7-18-44-3)32-21-27(11-16-31(32)38)24-48-35-23-40(37(42)43)22-33(41)36(35)28-12-14-30(15-13-28)47-20-8-19-46-25-29-9-5-6-10-34(29)45-4/h5-6,9-16,21,33,35-36,41H,7-8,17-20,22-26H2,1-4H3,(H,42,43)/t33-,35+,36+/m1/s1
• InChIKey: MRUMOJRDEFXAQP-YGIRKPQBSA-N
• XLogP: 5.84
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.82
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of (3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid (CID 68884339) is (3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for (3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1CC(C)(C)c2ccc(CO[C@H]3CN(C(=O)O)C[C@@H](O)[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21.

What is the InChIKey of (3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is MRUMOJRDEFXAQP-YGIRKPQBSA-N. The full InChI is InChI=1S/C38H50N2O8/c1-38(2)26-39(17-7-18-44-3)32-21-27(11-16-31(32)38)24-48-35-23-40(37(42)43)22-33(41)36(35)28-12-14-30(15-13-28)47-20-8-19-46-25-29-9-5-6-10-34(29)45-4/h5-6,9-16,21,33,35-36,41H,7-8,17-20,22-26H2,1-4H3,(H,42,43)/t33-,35+,36+/m1/s1.

What are the key properties of (3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid?

(3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 662.82 g/mol, XLogP of 5.84, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 68884339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).