[1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate

C33H44N6O6S2 — CID 138462924

IUPAC[1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate
SMILESCN1CCC[C@H]1COC(=O)Nc1ccc(-c2cnc(N3CCC(OC(=O)NCc4ccccc4)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C33H44N6O6S2/c1-33(2,3)37-47(42,43)29-19-24(36-32(41)44-22-25-11-8-16-38(25)4)12-13-27(29)28-21-34-30(46-28)39-17-14-26(15-18-39)45-31(40)35-20-23-9-6-5-7-10-23/h5-7,9-10,12-13,19,21,25-26,37H,8,11,14-18,20,22H2,1-4H3,(H,35,40)(H,36,41)/t25-/m0/s1
InChIKeyAHJSZYNCYTWAQL-VWLOTQADSA-N
MW684.89 g/mol
LogP5.42
Rot. Bonds10

About [1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate

[1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate (PubChem CID 138462924) has the molecular formula C33H44N6O6S2 and a molecular weight of 684.89 g/mol. Its IUPAC name is [1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate
PubChem CID138462924
Molecular FormulaC33H44N6O6S2
Molecular Weight684.89 g/mol
Exact Mass684.28
IUPAC Name[1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate
SMILESCN1CCC[C@H]1COC(=O)Nc1ccc(-c2cnc(N3CCC(OC(=O)NCc4ccccc4)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C33H44N6O6S2/c1-33(2,3)37-47(42,43)29-19-24(36-32(41)44-22-25-11-8-16-38(25)4)12-13-27(29)28-21-34-30(46-28)39-17-14-26(15-18-39)45-31(40)35-20-23-9-6-5-7-10-23/h5-7,9-10,12-13,19,21,25-26,37H,8,11,14-18,20,22H2,1-4H3,(H,35,40)(H,36,41)/t25-/m0/s1
InChIKeyAHJSZYNCYTWAQL-VWLOTQADSA-N
XLogP5.42
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.89
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate?
The IUPAC name of [1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate (CID 138462924) is [1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate.
What is the SMILES notation for [1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate?
The canonical SMILES for [1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate is CN1CCC[C@H]1COC(=O)Nc1ccc(-c2cnc(N3CCC(OC(=O)NCc4ccccc4)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of [1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate?
The InChIKey is AHJSZYNCYTWAQL-VWLOTQADSA-N. The full InChI is InChI=1S/C33H44N6O6S2/c1-33(2,3)37-47(42,43)29-19-24(36-32(41)44-22-25-11-8-16-38(25)4)12-13-27(29)28-21-34-30(46-28)39-17-14-26(15-18-39)45-31(40)35-20-23-9-6-5-7-10-23/h5-7,9-10,12-13,19,21,25-26,37H,8,11,14-18,20,22H2,1-4H3,(H,35,40)(H,36,41)/t25-/m0/s1.
What are the key properties of [1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate?
[1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate has a molecular weight of 684.89 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[2-(tert-butylsulfamoyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl] N-benzylcarbamate is sourced from PubChem (CID 138462924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).