[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

C30H43N3O5 — CID 68989146

About [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (PubChem CID 68989146) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
• PubChem CID: 68989146
• Molecular Formula: C30H43N3O5
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.32
• IUPAC Name: [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
• SMILES: CCc1ccccc1Oc1ccccc1[C@](O)(CCCCOC)C1CCCN(C(=O)N2C[C@@H](N)[C@@H](O)C2)C1
• InChI: InChI=1S/C30H43N3O5/c1-3-22-11-4-6-14-27(22)38-28-15-7-5-13-24(28)30(36,16-8-9-18-37-2)23-12-10-17-32(19-23)29(35)33-20-25(31)26(34)21-33/h4-7,11,13-15,23,25-26,34,36H,3,8-10,12,16-21,31H2,1-2H3/t23?,25-,26+,30+/m1/s1
• InChIKey: YKVAIYBSBVJBDW-NUIDOWAJSA-N
• XLogP: 3.88
• TPSA: 108.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
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 [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?

The IUPAC name of [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (CID 68989146) is [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

What is the SMILES notation for [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?

The canonical SMILES for [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is CCc1ccccc1Oc1ccccc1[C@](O)(CCCCOC)C1CCCN(C(=O)N2C[C@@H](N)[C@@H](O)C2)C1.

What is the InChIKey of [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?

The InChIKey is YKVAIYBSBVJBDW-NUIDOWAJSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-3-22-11-4-6-14-27(22)38-28-15-7-5-13-24(28)30(36,16-8-9-18-37-2)23-12-10-17-32(19-23)29(35)33-20-25(31)26(34)21-33/h4-7,11,13-15,23,25-26,34,36H,3,8-10,12,16-21,31H2,1-2H3/t23?,25-,26+,30+/m1/s1.

What are the key properties of [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?

[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone has a molecular weight of 525.69 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 68989146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).