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

C37H45FN2O8S2 — CID 147869378

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

(2S)-4-[(3R)-8-[3-[4-(1-aminocyclopropyl)phenyl]-4-fluorophenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol (PubChem CID 147869378) has the molecular formula C37H45FN2O8S2 and a molecular weight of 728.91 g/mol. Its IUPAC name is (2S)-4-[(3R)-8-[3-[4-(1-aminocyclopropyl)phenyl]-4-fluorophenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol.

Molecular Properties

• Compound Name: (2S)-4-[(3R)-8-[3-[4-(1-aminocyclopropyl)phenyl]-4-fluorophenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol
• PubChem CID: 147869378
• Molecular Formula: C37H45FN2O8S2
• Molecular Weight: 728.91 g/mol
• Exact Mass: 728.26
• IUPAC Name: (2S)-4-[(3R)-8-[3-[4-(1-aminocyclopropyl)phenyl]-4-fluorophenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol
• SMILES: NC1(c2ccc(-c3cc(S(=O)(=O)N4CCC5(CC4)C[C@@H](CC[C@H](O)COc4cccc(S(=O)(=O)C6(CO)CC6)c4)CO5)ccc3F)cc2)CC1
• InChI: InChI=1S/C37H45FN2O8S2/c38-34-11-10-32(21-33(34)27-5-7-28(8-6-27)37(39)14-15-37)50(45,46)40-18-16-35(17-19-40)22-26(23-48-35)4-9-29(42)24-47-30-2-1-3-31(20-30)49(43,44)36(25-41)12-13-36/h1-3,5-8,10-11,20-21,26,29,41-42H,4,9,12-19,22-25,39H2/t26-,29+/m1/s1
• InChIKey: HYHULDLKXKGRTE-UHSQPCAPSA-N
• XLogP: 4.52
• TPSA: 156.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.91
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[(3R)-8-[3-[4-(1-aminocyclopropyl)phenyl]-4-fluorophenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol (CID 147869378) is (2S)-4-[(3R)-8-[3-[4-(1-aminocyclopropyl)phenyl]-4-fluorophenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol.

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

The canonical SMILES for (2S)-4-[(3R)-8-[3-[4-(1-aminocyclopropyl)phenyl]-4-fluorophenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol is NC1(c2ccc(-c3cc(S(=O)(=O)N4CCC5(CC4)C[C@@H](CC[C@H](O)COc4cccc(S(=O)(=O)C6(CO)CC6)c4)CO5)ccc3F)cc2)CC1.

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

The InChIKey is HYHULDLKXKGRTE-UHSQPCAPSA-N. The full InChI is InChI=1S/C37H45FN2O8S2/c38-34-11-10-32(21-33(34)27-5-7-28(8-6-27)37(39)14-15-37)50(45,46)40-18-16-35(17-19-40)22-26(23-48-35)4-9-29(42)24-47-30-2-1-3-31(20-30)49(43,44)36(25-41)12-13-36/h1-3,5-8,10-11,20-21,26,29,41-42H,4,9,12-19,22-25,39H2/t26-,29+/m1/s1.

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

(2S)-4-[(3R)-8-[3-[4-(1-aminocyclopropyl)phenyl]-4-fluorophenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol has a molecular weight of 728.91 g/mol, XLogP of 4.52, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(3R)-8-[3-[4-(1-aminocyclopropyl)phenyl]-4-fluorophenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol is sourced from PubChem (CID 147869378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).