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

C31H43ClN2O5 — CID 56683033

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

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-propan-2-ylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (PubChem CID 56683033) has the molecular formula C31H43ClN2O5 and a molecular weight of 559.15 g/mol. Its IUPAC name is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-propan-2-ylphenyl)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-propan-2-ylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
• PubChem CID: 56683033
• Molecular Formula: C31H43ClN2O5
• Molecular Weight: 559.15 g/mol
• Exact Mass: 558.29
• IUPAC Name: [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-propan-2-ylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
• SMILES: COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C(C)C)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1
• InChI: InChI=1S/C31H43ClN2O5/c1-20(2)21-8-6-9-22(16-21)29-24(10-7-11-25(29)32)31(37,12-4-5-14-38-3)28-19-34(13-15-39-28)30(36)23-17-26(33)27(35)18-23/h6-11,16,20,23,26-28,35,37H,4-5,12-15,17-19,33H2,1-3H3/t23-,26+,27-,28+,31+/m0/s1
• InChIKey: ZWQPLIPZPASJRM-PIBIYZEDSA-N
• XLogP: 4.46
• TPSA: 105.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.15
LogP ≤ 5	4.46
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-propan-2-ylphenyl)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-propan-2-ylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (CID 56683033) is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-propan-2-ylphenyl)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-propan-2-ylphenyl)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-propan-2-ylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C(C)C)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1.

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

The InChIKey is ZWQPLIPZPASJRM-PIBIYZEDSA-N. The full InChI is InChI=1S/C31H43ClN2O5/c1-20(2)21-8-6-9-22(16-21)29-24(10-7-11-25(29)32)31(37,12-4-5-14-38-3)28-19-34(13-15-39-28)30(36)23-17-26(33)27(35)18-23/h6-11,16,20,23,26-28,35,37H,4-5,12-15,17-19,33H2,1-3H3/t23-,26+,27-,28+,31+/m0/s1.

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

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-propan-2-ylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone has a molecular weight of 559.15 g/mol, XLogP of 4.46, 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-propan-2-ylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is sourced from PubChem (CID 56683033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).