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

C29H37ClN2O4 — CID 24997092

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

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholin-4-yl]methanone (PubChem CID 24997092) has the molecular formula C29H37ClN2O4 and a molecular weight of 513.08 g/mol. Its IUPAC name is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]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-hydroxypent-4-enyl]morpholin-4-yl]methanone
• PubChem CID: 24997092
• Molecular Formula: C29H37ClN2O4
• Molecular Weight: 513.08 g/mol
• Exact Mass: 512.24
• IUPAC Name: [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholin-4-yl]methanone
• SMILES: C=CCC[C@@](O)(c1cccc(Cl)c1-c1cccc(CC)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1
• InChI: InChI=1S/C29H37ClN2O4/c1-3-5-12-29(35,22-10-7-11-23(30)27(22)20-9-6-8-19(4-2)15-20)26-18-32(13-14-36-26)28(34)21-16-24(31)25(33)17-21/h3,6-11,15,21,24-26,33,35H,1,4-5,12-14,16-18,31H2,2H3/t21-,24+,25-,26+,29+/m0/s1
• InChIKey: RSPUVKLFUPLBGB-RWNGQHIQSA-N
• XLogP: 4.05
• TPSA: 96.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.08
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-hydroxypent-4-enyl]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-hydroxypent-4-enyl]morpholin-4-yl]methanone (CID 24997092) is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]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-hydroxypent-4-enyl]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-hydroxypent-4-enyl]morpholin-4-yl]methanone is C=CCC[C@@](O)(c1cccc(Cl)c1-c1cccc(CC)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-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholin-4-yl]methanone?

The InChIKey is RSPUVKLFUPLBGB-RWNGQHIQSA-N. The full InChI is InChI=1S/C29H37ClN2O4/c1-3-5-12-29(35,22-10-7-11-23(30)27(22)20-9-6-8-19(4-2)15-20)26-18-32(13-14-36-26)28(34)21-16-24(31)25(33)17-21/h3,6-11,15,21,24-26,33,35H,1,4-5,12-14,16-18,31H2,2H3/t21-,24+,25-,26+,29+/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-hydroxypent-4-enyl]morpholin-4-yl]methanone?

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholin-4-yl]methanone has a molecular weight of 513.08 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-hydroxypent-4-enyl]morpholin-4-yl]methanone is sourced from PubChem (CID 24997092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).