tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C32H41N3O8S2 — CID 177279806

IUPACtert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C32H41N3O8S2/c1-21-9-15-26(16-10-21)44(38,39)34-24-13-17-27(18-14-24)45(40,41)35-25-12-11-22(2)23(19-25)20-28(29(36)42-31(3,4)5)33-30(37)43-32(6,7)8/h9-19,28,34-35H,20H2,1-8H3,(H,33,37)/t28-/m0/s1
InChIKeyLAIPJYBTHGKSAF-NDEPHWFRSA-N
MW659.83 g/mol
LogP5.68
Rot. Bonds10

About tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 177279806) has the molecular formula C32H41N3O8S2 and a molecular weight of 659.83 g/mol. Its IUPAC name is tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID177279806
Molecular FormulaC32H41N3O8S2
Molecular Weight659.83 g/mol
Exact Mass659.23
IUPAC Nametert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C32H41N3O8S2/c1-21-9-15-26(16-10-21)44(38,39)34-24-13-17-27(18-14-24)45(40,41)35-25-12-11-22(2)23(19-25)20-28(29(36)42-31(3,4)5)33-30(37)43-32(6,7)8/h9-19,28,34-35H,20H2,1-8H3,(H,33,37)/t28-/m0/s1
InChIKeyLAIPJYBTHGKSAF-NDEPHWFRSA-N
XLogP5.68
TPSA156.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate
CID 177279810
tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279834
tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279820
tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 177279838
tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate
CID 137435192
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
tert-butyl (2S)-3-(4-amino-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056776
(2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid
CID 177279774
tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 89181966
tert-butyl (2S,4R)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 89181979
ethyl 3-(2-fluoro-4,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158487425
tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056802

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 177279806) is tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)cc2)cc1.
What is the InChIKey of tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LAIPJYBTHGKSAF-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H41N3O8S2/c1-21-9-15-26(16-10-21)44(38,39)34-24-13-17-27(18-14-24)45(40,41)35-25-12-11-22(2)23(19-25)20-28(29(36)42-31(3,4)5)33-30(37)43-32(6,7)8/h9-19,28,34-35H,20H2,1-8H3,(H,33,37)/t28-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 659.83 g/mol, XLogP of 5.68, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 177279806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).