(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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(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
SMILESNCCc1ccc(-c2cccc(S(=O)(=O)N3CCC4(CC3)C[C@H](CC[C@H](O)COc3cccc(S(=O)(=O)C5(CO)CC5)c3)CO4)c2)cc1
InChIInChI=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
InChIKeyFOQJDVREIYBUGX-IZEXYCQBSA-N
MW698.90 g/mol
LogP3.93
Rot. Bonds14
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).
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Sources
- PubChem CID 147539630 — identifiers, structure, computed properties (public domain)
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