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

C28H44N2O5 — CID 68989403

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

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (PubChem CID 68989403) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
• PubChem CID: 68989403
• Molecular Formula: C28H44N2O5
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.33
• IUPAC Name: [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
• SMILES: COCCCCC(O)(c1ccccc1OCC1CCC1)C1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
• InChI: InChI=1S/C28H44N2O5/c1-34-15-5-4-13-28(33,23-11-2-3-12-26(23)35-19-20-8-6-9-20)22-10-7-14-30(18-22)27(32)21-16-24(29)25(31)17-21/h2-3,11-12,20-22,24-25,31,33H,4-10,13-19,29H2,1H3/t21-,22?,24+,25-,28?/m0/s1
• InChIKey: MVIQZDPAVMZQFL-VHPLWAIWSA-N
• XLogP: 3.21
• TPSA: 105.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	3.21
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 [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?

The IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (CID 68989403) is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

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

The canonical SMILES for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is COCCCCC(O)(c1ccccc1OCC1CCC1)C1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1.

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

The InChIKey is MVIQZDPAVMZQFL-VHPLWAIWSA-N. The full InChI is InChI=1S/C28H44N2O5/c1-34-15-5-4-13-28(33,23-11-2-3-12-26(23)35-19-20-8-6-9-20)22-10-7-14-30(18-22)27(32)21-16-24(29)25(31)17-21/h2-3,11-12,20-22,24-25,31,33H,4-10,13-19,29H2,1H3/t21-,22?,24+,25-,28?/m0/s1.

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

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone has a molecular weight of 488.67 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 68989403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).