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

C42H55N3O13S2 — CID 139485730

IUPACtert-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
SMILESCCOc1ccc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1S(=O)(=O)N1CCC2(CC1)C[C@H](OC(=O)NCC(O)COc1cccc(S(=O)(=O)C3(CO)CC3)c1)CO2
InChIInChI=1S/C42H55N3O13S2/c1-5-54-36-14-13-31(30-11-9-29(10-12-30)24-43-39(49)58-40(2,3)4)21-37(36)60(52,53)45-19-17-41(18-20-45)23-34(27-56-41)57-38(48)44-25-32(47)26-55-33-7-6-8-35(22-33)59(50,51)42(28-46)15-16-42/h6-14,21-22,32,34,46-47H,5,15-20,23-28H2,1-4H3,(H,43,49)(H,44,48)/t32?,34-/m0/s1
InChIKeyRPEQGMSXNRHNLJ-DDKACPBQSA-N
MW874.04 g/mol
LogP4.55
Rot. Bonds16

About 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

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 (PubChem CID 139485730) has the molecular formula C42H55N3O13S2 and a molecular weight of 874.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID139485730
Molecular FormulaC42H55N3O13S2
Molecular Weight874.04 g/mol
Exact Mass873.32
IUPAC Nametert-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
SMILESCCOc1ccc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1S(=O)(=O)N1CCC2(CC1)C[C@H](OC(=O)NCC(O)COc1cccc(S(=O)(=O)C3(CO)CC3)c1)CO2
InChIInChI=1S/C42H55N3O13S2/c1-5-54-36-14-13-31(30-11-9-29(10-12-30)24-43-39(49)58-40(2,3)4)21-37(36)60(52,53)45-19-17-41(18-20-45)23-34(27-56-41)57-38(48)44-25-32(47)26-55-33-7-6-8-35(22-33)59(50,51)42(28-46)15-16-42/h6-14,21-22,32,34,46-47H,5,15-20,23-28H2,1-4H3,(H,43,49)(H,44,48)/t32?,34-/m0/s1
InChIKeyRPEQGMSXNRHNLJ-DDKACPBQSA-N
XLogP4.55
TPSA216.33 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.04
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

[(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
[(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
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
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
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-[[(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
[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-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-4-[(3S)-8-[3-[4-(propylaminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol
CID 160974857
3-[(2S)-3-[[(3S)-8-[4-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 142604039
[(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate
CID 139485896
[(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate
CID 153303649
1-[[(3S)-8-[3-[4-(2-aminoethyl)phenyl]-4-methoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol
CID 139485675

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1S(=O)(=O)N1CCC2(CC1)C[C@H](OC(=O)NCC(O)COc1cccc(S(=O)(=O)C3(CO)CC3)c1)CO2.
What is the InChIKey of 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?
The InChIKey is RPEQGMSXNRHNLJ-DDKACPBQSA-N. The full InChI is InChI=1S/C42H55N3O13S2/c1-5-54-36-14-13-31(30-11-9-29(10-12-30)24-43-39(49)58-40(2,3)4)21-37(36)60(52,53)45-19-17-41(18-20-45)23-34(27-56-41)57-38(48)44-25-32(47)26-55-33-7-6-8-35(22-33)59(50,51)42(28-46)15-16-42/h6-14,21-22,32,34,46-47H,5,15-20,23-28H2,1-4H3,(H,43,49)(H,44,48)/t32?,34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 874.04 g/mol, XLogP of 4.55, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139485730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).