5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride

C42H55Cl2N5O6S — CID 68958367

IUPAC5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride
SMILESCCS(=O)(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C)C2CCN(Cc3ccccc3OC)CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1.Cl.Cl
InChIInChI=1S/C42H53N5O6S.2ClH/c1-5-54(51,52)45-36-26-34(41(49)43-30(2)32-16-10-7-11-17-32)25-35(27-36)42(50)44-38(24-31-14-8-6-9-15-31)39(48)29-46(3)37-20-22-47(23-21-37)28-33-18-12-13-19-40(33)53-4;;/h6-19,25-27,30,37-39,45,48H,5,20-24,28-29H2,1-4H3,(H,43,49)(H,44,50);2*1H/t30-,38+,39-;;/m1../s1
InChIKeyUIMLRLDRIFUPRI-CVCNLZBLSA-N
MW828.90 g/mol
LogP6.09
Rot. Bonds17

About 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride

5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride (PubChem CID 68958367) has the molecular formula C42H55Cl2N5O6S and a molecular weight of 828.90 g/mol. Its IUPAC name is 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride.

Molecular Properties

Compound Name5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride
PubChem CID68958367
Molecular FormulaC42H55Cl2N5O6S
Molecular Weight828.90 g/mol
Exact Mass827.33
IUPAC Name5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride
SMILESCCS(=O)(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C)C2CCN(Cc3ccccc3OC)CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1.Cl.Cl
InChIInChI=1S/C42H53N5O6S.2ClH/c1-5-54(51,52)45-36-26-34(41(49)43-30(2)32-16-10-7-11-17-32)25-35(27-36)42(50)44-38(24-31-14-8-6-9-15-31)39(48)29-46(3)37-20-22-47(23-21-37)28-33-18-12-13-19-40(33)53-4;;/h6-19,25-27,30,37-39,45,48H,5,20-24,28-29H2,1-4H3,(H,43,49)(H,44,50);2*1H/t30-,38+,39-;;/m1../s1
InChIKeyUIMLRLDRIFUPRI-CVCNLZBLSA-N
XLogP6.09
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.90
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride with MolForge

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Related Compounds

5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 68960758
3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68958374
5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68956209
5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68960060
5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 69283664
(2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 69284488
5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68955458
5-(ethylsulfonylamino)-1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68669733
3-N-[(2S,3R)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylsulfonylamino)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 69091971
3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68671443
5-(ethylsulfonylamino)-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 68960592
3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 10099990

Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride?
The IUPAC name of 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride (CID 68958367) is 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride.
What is the SMILES notation for 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride?
The canonical SMILES for 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride is CCS(=O)(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C)C2CCN(Cc3ccccc3OC)CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1.Cl.Cl.
What is the InChIKey of 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride?
The InChIKey is UIMLRLDRIFUPRI-CVCNLZBLSA-N. The full InChI is InChI=1S/C42H53N5O6S.2ClH/c1-5-54(51,52)45-36-26-34(41(49)43-30(2)32-16-10-7-11-17-32)25-35(27-36)42(50)44-38(24-31-14-8-6-9-15-31)39(48)29-46(3)37-20-22-47(23-21-37)28-33-18-12-13-19-40(33)53-4;;/h6-19,25-27,30,37-39,45,48H,5,20-24,28-29H2,1-4H3,(H,43,49)(H,44,50);2*1H/t30-,38+,39-;;/m1../s1.
What are the key properties of 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride?
5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride has a molecular weight of 828.90 g/mol, XLogP of 6.09, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride is sourced from PubChem (CID 68958367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).