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

C36H46N2O8S2 — CID 147539630

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

(2S)-4-[(3S)-8-[3-[4-(2-aminoethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol (PubChem CID 147539630) has the molecular formula C36H46N2O8S2 and a molecular weight of 698.90 g/mol. Its IUPAC name is (2S)-4-[(3S)-8-[3-[4-(2-aminoethyl)phenyl]phenyl]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-[(3S)-8-[3-[4-(2-aminoethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol
• PubChem CID: 147539630
• Molecular Formula: C36H46N2O8S2
• Molecular Weight: 698.90 g/mol
• Exact Mass: 698.27
• IUPAC Name: (2S)-4-[(3S)-8-[3-[4-(2-aminoethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol
• SMILES: NCCc1ccc(-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/C36H46N2O8S2/c37-18-13-27-7-10-29(11-8-27)30-3-1-6-34(21-30)48(43,44)38-19-16-35(17-20-38)23-28(24-46-35)9-12-31(40)25-45-32-4-2-5-33(22-32)47(41,42)36(26-39)14-15-36/h1-8,10-11,21-22,28,31,39-40H,9,12-20,23-26,37H2/t28-,31-/m0/s1
• InChIKey: FOQJDVREIYBUGX-IZEXYCQBSA-N
• XLogP: 3.93
• TPSA: 156.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.90
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3S)-8-[3-[4-(2-aminoethyl)phenyl]phenyl]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-[(3S)-8-[3-[4-(2-aminoethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol (CID 147539630) is (2S)-4-[(3S)-8-[3-[4-(2-aminoethyl)phenyl]phenyl]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-[(3S)-8-[3-[4-(2-aminoethyl)phenyl]phenyl]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-[(3S)-8-[3-[4-(2-aminoethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol is NCCc1ccc(-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)-4-[(3S)-8-[3-[4-(2-aminoethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol?

The InChIKey is FOQJDVREIYBUGX-IZEXYCQBSA-N. The full InChI is InChI=1S/C36H46N2O8S2/c37-18-13-27-7-10-29(11-8-27)30-3-1-6-34(21-30)48(43,44)38-19-16-35(17-20-38)23-28(24-46-35)9-12-31(40)25-45-32-4-2-5-33(22-32)47(41,42)36(26-39)14-15-36/h1-8,10-11,21-22,28,31,39-40H,9,12-20,23-26,37H2/t28-,31-/m0/s1.

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

(2S)-4-[(3S)-8-[3-[4-(2-aminoethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol has a molecular weight of 698.90 g/mol, XLogP of 3.93, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(3S)-8-[3-[4-(2-aminoethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol is sourced from PubChem (CID 147539630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).