3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide

C34H38FN3O4S — CID 11490373

IUPAC3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
SMILESC[C@@H](NC(=O)c1cc(COCC(N)(Cc2ccccc2)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C34H38FN3O4S/c1-25(29-14-16-31(35)17-15-29)37-33(39)30-18-28(19-32(20-30)38(2)43(3,40)41)23-42-24-34(36,21-26-10-6-4-7-11-26)22-27-12-8-5-9-13-27/h4-20,25H,21-24,36H2,1-3H3,(H,37,39)/t25-/m1/s1
InChIKeyPXPBWMDDDUNOJY-RUZDIDTESA-N
MW603.76 g/mol
LogP5.41
Rot. Bonds13

About 3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide

3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 11490373) has the molecular formula C34H38FN3O4S and a molecular weight of 603.76 g/mol. Its IUPAC name is 3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound Name3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
PubChem CID11490373
Molecular FormulaC34H38FN3O4S
Molecular Weight603.76 g/mol
Exact Mass603.26
IUPAC Name3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
SMILESC[C@@H](NC(=O)c1cc(COCC(N)(Cc2ccccc2)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C34H38FN3O4S/c1-25(29-14-16-31(35)17-15-29)37-33(39)30-18-28(19-32(20-30)38(2)43(3,40)41)23-42-24-34(36,21-26-10-6-4-7-11-26)22-27-12-8-5-9-13-27/h4-20,25H,21-24,36H2,1-3H3,(H,37,39)/t25-/m1/s1
InChIKeyPXPBWMDDDUNOJY-RUZDIDTESA-N
XLogP5.41
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11203538
3-[(2-amino-2-benzylpentoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 58856341
[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]methyl 2-amino-2-benzyl-3-hydroxypropanoate
CID 46881696
3-[[(2R)-2-amino-3-phenylpropoxy]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 46881613
3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11398387
3-[[2-amino-2-[(3-chlorophenyl)methyl]-3-hydroxypropoxy]methyl]-5-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 163831641
(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
CID 11466674
1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 44557198
3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 68709366
3-[3-[(2R)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11613697
[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
CID 23647397
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1H-1,2,4-triazol-3-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide;azane;N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide;(2R)-1-phenylpropan-2-amine
CID 159865099

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of 3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide (CID 11490373) is 3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for 3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for 3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide is C[C@@H](NC(=O)c1cc(COCC(N)(Cc2ccccc2)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.
What is the InChIKey of 3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is PXPBWMDDDUNOJY-RUZDIDTESA-N. The full InChI is InChI=1S/C34H38FN3O4S/c1-25(29-14-16-31(35)17-15-29)37-33(39)30-18-28(19-32(20-30)38(2)43(3,40)41)23-42-24-34(36,21-26-10-6-4-7-11-26)22-27-12-8-5-9-13-27/h4-20,25H,21-24,36H2,1-3H3,(H,37,39)/t25-/m1/s1.
What are the key properties of 3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 603.76 g/mol, XLogP of 5.41, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 11490373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).