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

C29H38N4O10S2 — CID 153303651

IUPAC[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
SMILESCN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC(=O)OC[C@@H](O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)cc21
InChIInChI=1S/C29H38N4O10S2/c1-32-11-12-40-27-26(32)14-25(16-30-27)45(38,39)33-9-7-29(8-10-33)15-20(17-43-29)31-28(35)42-19-21(34)18-41-22-3-2-4-24(13-22)44(36,37)23-5-6-23/h2-4,13-14,16,20-21,23,34H,5-12,15,17-19H2,1H3,(H,31,35)/t20-,21+/m1/s1
InChIKeyTWBADLRSJBVVTQ-RTWAWAEBSA-N
MW666.78 g/mol
LogP1.32
Rot. Bonds10

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

[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate (PubChem CID 153303651) has the molecular formula C29H38N4O10S2 and a molecular weight of 666.78 g/mol. Its IUPAC name is [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
PubChem CID153303651
Molecular FormulaC29H38N4O10S2
Molecular Weight666.78 g/mol
Exact Mass666.20
IUPAC Name[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
SMILESCN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC(=O)OC[C@@H](O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)cc21
InChIInChI=1S/C29H38N4O10S2/c1-32-11-12-40-27-26(32)14-25(16-30-27)45(38,39)33-9-7-29(8-10-33)15-20(17-43-29)31-28(35)42-19-21(34)18-41-22-3-2-4-24(13-22)44(36,37)23-5-6-23/h2-4,13-14,16,20-21,23,34H,5-12,15,17-19H2,1H3,(H,31,35)/t20-,21+/m1/s1
InChIKeyTWBADLRSJBVVTQ-RTWAWAEBSA-N
XLogP1.32
TPSA173.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?
The IUPAC name of [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate (CID 153303651) is [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate.
What is the SMILES notation for [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?
The canonical SMILES for [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate is CN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC(=O)OC[C@@H](O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)cc21.
What is the InChIKey of [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?
The InChIKey is TWBADLRSJBVVTQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H38N4O10S2/c1-32-11-12-40-27-26(32)14-25(16-30-27)45(38,39)33-9-7-29(8-10-33)15-20(17-43-29)31-28(35)42-19-21(34)18-41-22-3-2-4-24(13-22)44(36,37)23-5-6-23/h2-4,13-14,16,20-21,23,34H,5-12,15,17-19H2,1H3,(H,31,35)/t20-,21+/m1/s1.
What are the key properties of [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?
[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate has a molecular weight of 666.78 g/mol, XLogP of 1.32, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate is sourced from PubChem (CID 153303651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).