[(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate

C39H49N3O11S2 — CID 139485705

IUPAC[(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2cccc(S(=O)(=O)N3CCC4(CC3)C[C@@H](OC(=O)NCC(O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)c2)cc1
InChIInChI=1S/C39H49N3O11S2/c1-38(2,3)53-37(45)40-23-27-10-12-28(13-11-27)29-6-4-9-35(20-29)55(48,49)42-18-16-39(17-19-42)22-32(26-51-39)52-36(44)41-24-30(43)25-50-31-7-5-8-34(21-31)54(46,47)33-14-15-33/h4-13,20-21,30,32-33,43H,14-19,22-26H2,1-3H3,(H,40,45)(H,41,44)/t30?,32-/m1/s1
InChIKeyNGMALUZODAGTOP-BDJZEIKTSA-N
MW799.97 g/mol
LogP4.79
Rot. Bonds13

About [(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate

[(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate (PubChem CID 139485705) has the molecular formula C39H49N3O11S2 and a molecular weight of 799.97 g/mol. Its IUPAC name is [(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Name[(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate
PubChem CID139485705
Molecular FormulaC39H49N3O11S2
Molecular Weight799.97 g/mol
Exact Mass799.28
IUPAC Name[(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2cccc(S(=O)(=O)N3CCC4(CC3)C[C@@H](OC(=O)NCC(O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)c2)cc1
InChIInChI=1S/C39H49N3O11S2/c1-38(2,3)53-37(45)40-23-27-10-12-28(13-11-27)29-6-4-9-35(20-29)55(48,49)42-18-16-39(17-19-42)22-32(26-51-39)52-36(44)41-24-30(43)25-50-31-7-5-8-34(21-31)54(46,47)33-14-15-33/h4-13,20-21,30,32-33,43H,14-19,22-26H2,1-3H3,(H,40,45)(H,41,44)/t30?,32-/m1/s1
InChIKeyNGMALUZODAGTOP-BDJZEIKTSA-N
XLogP4.79
TPSA186.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.97
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[4-ethoxy-3-[[(3S)-3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamoyloxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]phenyl]methyl]carbamate
CID 139485730
[(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate
CID 153303649
[(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate
CID 139485896
[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate
CID 138681399
(2S)-1-[[(3R)-8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-cyclopropylsulfonylphenoxy)propan-2-ol
CID 139485556
3-[(2S)-2-hydroxy-3-[[8-[3-[4-[(2-hydroxyethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681533
3-[2-hydroxy-3-[[8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
CID 138681413
3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681580
(2S)-1-[[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139486023
3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680688
3-[(2S)-3-[[(3R)-8-[3-[4-(cyanomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138680691
3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid
CID 138681829

Frequently Asked Questions

What is the IUPAC name of [(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate?
The IUPAC name of [(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate (CID 139485705) is [(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate.
What is the SMILES notation for [(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate?
The canonical SMILES for [(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2cccc(S(=O)(=O)N3CCC4(CC3)C[C@@H](OC(=O)NCC(O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)c2)cc1.
What is the InChIKey of [(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate?
The InChIKey is NGMALUZODAGTOP-BDJZEIKTSA-N. The full InChI is InChI=1S/C39H49N3O11S2/c1-38(2,3)53-37(45)40-23-27-10-12-28(13-11-27)29-6-4-9-35(20-29)55(48,49)42-18-16-39(17-19-42)22-32(26-51-39)52-36(44)41-24-30(43)25-50-31-7-5-8-34(21-31)54(46,47)33-14-15-33/h4-13,20-21,30,32-33,43H,14-19,22-26H2,1-3H3,(H,40,45)(H,41,44)/t30?,32-/m1/s1.
What are the key properties of [(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate?
[(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate has a molecular weight of 799.97 g/mol, XLogP of 4.79, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-8-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate is sourced from PubChem (CID 139485705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).