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

C30H41ClN2O5 — CID 53379391

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

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (PubChem CID 53379391) has the molecular formula C30H41ClN2O5 and a molecular weight of 545.12 g/mol. Its IUPAC name is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
• PubChem CID: 53379391
• Molecular Formula: C30H41ClN2O5
• Molecular Weight: 545.12 g/mol
• Exact Mass: 544.27
• IUPAC Name: [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
• SMILES: CCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCCOC)[C@H]2CN(C(=O)[C@H]3C[C@@H](N)[C@@H](O)C3)CCO2)c1
• InChI: InChI=1S/C30H41ClN2O5/c1-3-20-8-6-9-21(16-20)28-23(10-7-11-24(28)31)30(36,12-4-5-14-37-2)27-19-33(13-15-38-27)29(35)22-17-25(32)26(34)18-22/h6-11,16,22,25-27,34,36H,3-5,12-15,17-19,32H2,1-2H3/t22-,25+,26-,27+,30+/m0/s1
• InChIKey: VPBFTBGCWRVDOS-QHXQRBBOSA-N
• XLogP: 3.90
• TPSA: 105.25 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	545.12
LogP ≤ 5	3.90
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]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?

The IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (CID 53379391) is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.

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

The canonical SMILES for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is CCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCCOC)[C@H]2CN(C(=O)[C@H]3C[C@@H](N)[C@@H](O)C3)CCO2)c1.

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

The InChIKey is VPBFTBGCWRVDOS-QHXQRBBOSA-N. The full InChI is InChI=1S/C30H41ClN2O5/c1-3-20-8-6-9-21(16-20)28-23(10-7-11-24(28)31)30(36,12-4-5-14-37-2)27-19-33(13-15-38-27)29(35)22-17-25(32)26(34)18-22/h6-11,16,22,25-27,34,36H,3-5,12-15,17-19,32H2,1-2H3/t22-,25+,26-,27+,30+/m0/s1.

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

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone has a molecular weight of 545.12 g/mol, XLogP of 3.90, 10 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]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is sourced from PubChem (CID 53379391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).