(2S)-1-(3-cyclopropylsulfonylphenoxy)-3-[[(3R)-8-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol

C28H38N4O8S2 — CID 139486108

About (2S)-1-(3-cyclopropylsulfonylphenoxy)-3-[[(3R)-8-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol

(2S)-1-(3-cyclopropylsulfonylphenoxy)-3-[[(3R)-8-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (PubChem CID 139486108) has the molecular formula C28H38N4O8S2 and a molecular weight of 622.77 g/mol. Its IUPAC name is (2S)-1-(3-cyclopropylsulfonylphenoxy)-3-[[(3R)-8-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(3-cyclopropylsulfonylphenoxy)-3-[[(3R)-8-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
• PubChem CID: 139486108
• Molecular Formula: C28H38N4O8S2
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.21
• IUPAC Name: (2S)-1-(3-cyclopropylsulfonylphenoxy)-3-[[(3R)-8-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
• SMILES: CN1CCOc2cc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC[C@H](O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)cnc21
• InChI: InChI=1S/C28H38N4O8S2/c1-31-11-12-38-26-14-25(17-30-27(26)31)42(36,37)32-9-7-28(8-10-32)15-20(18-40-28)29-16-21(33)19-39-22-3-2-4-24(13-22)41(34,35)23-5-6-23/h2-4,13-14,17,20-21,23,29,33H,5-12,15-16,18-19H2,1H3/t20-,21+/m1/s1
• InChIKey: ZVMYUVUSNVDNEC-RTWAWAEBSA-N
• XLogP: 1.19
• TPSA: 147.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-cyclopropylsulfonylphenoxy)-3-[[(3R)-8-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?

The IUPAC name of (2S)-1-(3-cyclopropylsulfonylphenoxy)-3-[[(3R)-8-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (CID 139486108) is (2S)-1-(3-cyclopropylsulfonylphenoxy)-3-[[(3R)-8-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol.

What is the SMILES notation for (2S)-1-(3-cyclopropylsulfonylphenoxy)-3-[[(3R)-8-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?

The canonical SMILES for (2S)-1-(3-cyclopropylsulfonylphenoxy)-3-[[(3R)-8-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is CN1CCOc2cc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC[C@H](O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)cnc21.

What is the InChIKey of (2S)-1-(3-cyclopropylsulfonylphenoxy)-3-[[(3R)-8-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?

The InChIKey is ZVMYUVUSNVDNEC-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H38N4O8S2/c1-31-11-12-38-26-14-25(17-30-27(26)31)42(36,37)32-9-7-28(8-10-32)15-20(18-40-28)29-16-21(33)19-39-22-3-2-4-24(13-22)41(34,35)23-5-6-23/h2-4,13-14,17,20-21,23,29,33H,5-12,15-16,18-19H2,1H3/t20-,21+/m1/s1.

What are the key properties of (2S)-1-(3-cyclopropylsulfonylphenoxy)-3-[[(3R)-8-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?

(2S)-1-(3-cyclopropylsulfonylphenoxy)-3-[[(3R)-8-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol has a molecular weight of 622.77 g/mol, XLogP of 1.19, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-cyclopropylsulfonylphenoxy)-3-[[(3R)-8-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is sourced from PubChem (CID 139486108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).