(2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol

C38H50N2O8S2 — CID 160974857

About (2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol

(2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol (PubChem CID 160974857) has the molecular formula C38H50N2O8S2 and a molecular weight of 726.96 g/mol. Its IUPAC name is (2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol
• PubChem CID: 160974857
• Molecular Formula: C38H50N2O8S2
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.30
• IUPAC Name: (2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol
• SMILES: CCCNCc1ccc(-c2cccc(S(=O)(=O)N3CCC4(CC3)C[C@H](CC[C@H](O)COc3cccc(S(=O)(=O)C5(CO)CC5)c3)CO4)c2)cc1
• InChI: InChI=1S/C38H50N2O8S2/c1-2-19-39-25-29-9-12-31(13-10-29)32-5-3-8-36(22-32)50(45,46)40-20-17-37(18-21-40)24-30(26-48-37)11-14-33(42)27-47-34-6-4-7-35(23-34)49(43,44)38(28-41)15-16-38/h3-10,12-13,22-23,30,33,39,41-42H,2,11,14-21,24-28H2,1H3/t30-,33-/m0/s1
• InChIKey: SYSLYKDCXXUDHC-DITALETJSA-N
• XLogP: 4.93
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

The IUPAC name of (2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol (CID 160974857) is (2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol.

What is the SMILES notation for (2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

The canonical SMILES for (2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol is CCCNCc1ccc(-c2cccc(S(=O)(=O)N3CCC4(CC3)C[C@H](CC[C@H](O)COc3cccc(S(=O)(=O)C5(CO)CC5)c3)CO4)c2)cc1.

What is the InChIKey of (2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

The InChIKey is SYSLYKDCXXUDHC-DITALETJSA-N. The full InChI is InChI=1S/C38H50N2O8S2/c1-2-19-39-25-29-9-12-31(13-10-29)32-5-3-8-36(22-32)50(45,46)40-20-17-37(18-21-40)24-30(26-48-37)11-14-33(42)27-47-34-6-4-7-35(23-34)49(43,44)38(28-41)15-16-38/h3-10,12-13,22-23,30,33,39,41-42H,2,11,14-21,24-28H2,1H3/t30-,33-/m0/s1.

What are the key properties of (2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

(2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol has a molecular weight of 726.96 g/mol, XLogP of 4.93, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol is sourced from PubChem (CID 160974857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).