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

C42H53N5O6S — CID 68958374

IUPAC3-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
SMILESCOc1ccccc1CN1CCC(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)CC1
InChIInChI=1S/C42H53N5O6S/c1-30(33-15-9-6-10-16-33)44-41(49)35-24-36(26-37(25-35)46(2)54(4,51)52)42(50)45-38(23-31-13-7-5-8-14-31)39(48)28-43-27-32-19-21-47(22-20-32)29-34-17-11-12-18-40(34)53-3/h5-18,24-26,30,32,38-39,43,48H,19-23,27-29H2,1-4H3,(H,44,49)(H,45,50)/t30-,38+,39-/m1/s1
InChIKeyRINYNNZWHXCGNR-UYQVSLPBSA-N
MW755.98 g/mol
LogP4.79
Rot. Bonds17

About 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

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 (PubChem CID 68958374) has the molecular formula C42H53N5O6S and a molecular weight of 755.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID68958374
Molecular FormulaC42H53N5O6S
Molecular Weight755.98 g/mol
Exact Mass755.37
IUPAC Name3-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
SMILESCOc1ccccc1CN1CCC(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)CC1
InChIInChI=1S/C42H53N5O6S/c1-30(33-15-9-6-10-16-33)44-41(49)35-24-36(26-37(25-35)46(2)54(4,51)52)42(50)45-38(23-31-13-7-5-8-14-31)39(48)28-43-27-32-19-21-47(22-20-32)29-34-17-11-12-18-40(34)53-3/h5-18,24-26,30,32,38-39,43,48H,19-23,27-29H2,1-4H3,(H,44,49)(H,45,50)/t30-,38+,39-/m1/s1
InChIKeyRINYNNZWHXCGNR-UYQVSLPBSA-N
XLogP4.79
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.98
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569833
methyl 3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-methoxybenzoate
CID 59569987
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
3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 143921984
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
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 59570030
3-N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 87635610
3-N-[(2S,3R)-4-[(1-tert-butyl-5-methylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569948
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 59569945
3-N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopentyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 155136897
3-N-[(1R,2S)-1-hydroxy-3-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 46206496

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1CN1CCC(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)CC1.
What is the InChIKey of 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?
The InChIKey is RINYNNZWHXCGNR-UYQVSLPBSA-N. The full InChI is InChI=1S/C42H53N5O6S/c1-30(33-15-9-6-10-16-33)44-41(49)35-24-36(26-37(25-35)46(2)54(4,51)52)42(50)45-38(23-31-13-7-5-8-14-31)39(48)28-43-27-32-19-21-47(22-20-32)29-34-17-11-12-18-40(34)53-3/h5-18,24-26,30,32,38-39,43,48H,19-23,27-29H2,1-4H3,(H,44,49)(H,45,50)/t30-,38+,39-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 755.98 g/mol, XLogP of 4.79, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68958374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).