[(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

C30H41FN2O6 — CID 25057973

About [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

[(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (PubChem CID 25057973) has the molecular formula C30H41FN2O6 and a molecular weight of 544.66 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
• PubChem CID: 25057973
• Molecular Formula: C30H41FN2O6
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.29
• IUPAC Name: [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
• SMILES: COCCCC[C@@](O)(c1cccc(F)c1-c1cc(C)cc(OC)c1)[C@H]1CN(C(=O)C2C[C@@H](N)[C@@H](O)C2)CCO1
• InChI: InChI=1S/C30H41FN2O6/c1-19-13-20(15-22(14-19)38-3)28-23(7-6-8-24(28)31)30(36,9-4-5-11-37-2)27-18-33(10-12-39-27)29(35)21-16-25(32)26(34)17-21/h6-8,13-15,21,25-27,34,36H,4-5,9-12,16-18,32H2,1-3H3/t21?,25-,26+,27-,30-/m1/s1
• InChIKey: HVKFGVHUOAFSBL-YQTXYHQPSA-N
• XLogP: 3.14
• TPSA: 114.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?

The IUPAC name of [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (CID 25057973) is [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.

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

The canonical SMILES for [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is COCCCC[C@@](O)(c1cccc(F)c1-c1cc(C)cc(OC)c1)[C@H]1CN(C(=O)C2C[C@@H](N)[C@@H](O)C2)CCO1.

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

The InChIKey is HVKFGVHUOAFSBL-YQTXYHQPSA-N. The full InChI is InChI=1S/C30H41FN2O6/c1-19-13-20(15-22(14-19)38-3)28-23(7-6-8-24(28)31)30(36,9-4-5-11-37-2)27-18-33(10-12-39-27)29(35)21-16-25(32)26(34)17-21/h6-8,13-15,21,25-27,34,36H,4-5,9-12,16-18,32H2,1-3H3/t21?,25-,26+,27-,30-/m1/s1.

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

[(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone has a molecular weight of 544.66 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is sourced from PubChem (CID 25057973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).