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

C36H40N4O5S — CID 46206496

IUPAC3-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
SMILESC[C@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C2Cc3ccccc3CN2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C36H40N4O5S/c1-24(26-14-8-5-9-15-26)38-35(42)29-19-30(21-31(20-29)40(2)46(3,44)45)36(43)39-33(18-25-12-6-4-7-13-25)34(41)32-22-27-16-10-11-17-28(27)23-37-32/h4-17,19-21,24,32-34,37,41H,18,22-23H2,1-3H3,(H,38,42)(H,39,43)/t24-,32?,33-,34+/m0/s1
InChIKeyFIXSTMUJFGKBBA-MSSLVDEGSA-N
MW640.81 g/mol
LogP3.99
Rot. Bonds11

About 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

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 (PubChem CID 46206496) has the molecular formula C36H40N4O5S and a molecular weight of 640.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID46206496
Molecular FormulaC36H40N4O5S
Molecular Weight640.81 g/mol
Exact Mass640.27
IUPAC Name3-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
SMILESC[C@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C2Cc3ccccc3CN2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C36H40N4O5S/c1-24(26-14-8-5-9-15-26)38-35(42)29-19-30(21-31(20-29)40(2)46(3,44)45)36(43)39-33(18-25-12-6-4-7-13-25)34(41)32-22-27-16-10-11-17-28(27)23-37-32/h4-17,19-21,24,32-34,37,41H,18,22-23H2,1-3H3,(H,38,42)(H,39,43)/t24-,32?,33-,34+/m0/s1
InChIKeyFIXSTMUJFGKBBA-MSSLVDEGSA-N
XLogP3.99
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.81
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 10326603
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 58699979
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
3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 75152899
3-N-[(2S,3S)-3-hydroxy-4-[4-(2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71487914
3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71488030
3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 67556399
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
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
(2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid
CID 59361290
3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68961965

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C2Cc3ccccc3CN2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is FIXSTMUJFGKBBA-MSSLVDEGSA-N. The full InChI is InChI=1S/C36H40N4O5S/c1-24(26-14-8-5-9-15-26)38-35(42)29-19-30(21-31(20-29)40(2)46(3,44)45)36(43)39-33(18-25-12-6-4-7-13-25)34(41)32-22-27-16-10-11-17-28(27)23-37-32/h4-17,19-21,24,32-34,37,41H,18,22-23H2,1-3H3,(H,38,42)(H,39,43)/t24-,32?,33-,34+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 640.81 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46206496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).