[(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate

C30H39BrN2O11S2 — CID 153303647

IUPAC[(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCC2(CC1)C[C@H](OC(=O)NC[C@H](O)COc1cccc(S(=O)(=O)C3(CO)CC3)c1)CO2
InChIInChI=1S/C30H39BrN2O11S2/c1-2-41-26-7-6-21(31)14-27(26)46(39,40)33-12-10-29(11-13-33)16-24(19-43-29)44-28(36)32-17-22(35)18-42-23-4-3-5-25(15-23)45(37,38)30(20-34)8-9-30/h3-7,14-15,22,24,34-35H,2,8-13,16-20H2,1H3,(H,32,36)/t22-,24-/m0/s1
InChIKeyCDMHZAAWWYXRCO-UPVQGACJSA-N
MW747.68 g/mol
LogP2.62
Rot. Bonds13

About [(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate

[(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate (PubChem CID 153303647) has the molecular formula C30H39BrN2O11S2 and a molecular weight of 747.68 g/mol. Its IUPAC name is [(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate.

Molecular Properties

Compound Name[(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate
PubChem CID153303647
Molecular FormulaC30H39BrN2O11S2
Molecular Weight747.68 g/mol
Exact Mass746.12
IUPAC Name[(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCC2(CC1)C[C@H](OC(=O)NC[C@H](O)COc1cccc(S(=O)(=O)C3(CO)CC3)c1)CO2
InChIInChI=1S/C30H39BrN2O11S2/c1-2-41-26-7-6-21(31)14-27(26)46(39,40)33-12-10-29(11-13-33)16-24(19-43-29)44-28(36)32-17-22(35)18-42-23-4-3-5-25(15-23)45(37,38)30(20-34)8-9-30/h3-7,14-15,22,24,34-35H,2,8-13,16-20H2,1H3,(H,32,36)/t22-,24-/m0/s1
InChIKeyCDMHZAAWWYXRCO-UPVQGACJSA-N
XLogP2.62
TPSA178.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.68
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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
1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol
CID 139509442
(2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol
CID 139486378
3-[3-[[8-(5-bromo-2-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 175066931
[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
1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-3-[[(3R)-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139485782
1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485759
1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol
CID 139486311
3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 139485594
1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol
CID 139485722

Frequently Asked Questions

What is the IUPAC name of [(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate?
The IUPAC name of [(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate (CID 153303647) is [(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate.
What is the SMILES notation for [(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate?
The canonical SMILES for [(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate is CCOc1ccc(Br)cc1S(=O)(=O)N1CCC2(CC1)C[C@H](OC(=O)NC[C@H](O)COc1cccc(S(=O)(=O)C3(CO)CC3)c1)CO2.
What is the InChIKey of [(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate?
The InChIKey is CDMHZAAWWYXRCO-UPVQGACJSA-N. The full InChI is InChI=1S/C30H39BrN2O11S2/c1-2-41-26-7-6-21(31)14-27(26)46(39,40)33-12-10-29(11-13-33)16-24(19-43-29)44-28(36)32-17-22(35)18-42-23-4-3-5-25(15-23)45(37,38)30(20-34)8-9-30/h3-7,14-15,22,24,34-35H,2,8-13,16-20H2,1H3,(H,32,36)/t22-,24-/m0/s1.
What are the key properties of [(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate?
[(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate has a molecular weight of 747.68 g/mol, XLogP of 2.62, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate is sourced from PubChem (CID 153303647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).