3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide

C36H42N4O4 — CID 54450099

IUPAC3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide
SMILESCN(C)C(=O)COC[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)c1cccc(CN)c1
InChIInChI=1S/C36H42N4O4/c1-38(2)34(41)25-44-24-32(21-26-11-6-5-7-12-26)39(3)36(43)33(22-27-17-18-29-14-8-9-15-30(29)19-27)40(4)35(42)31-16-10-13-28(20-31)23-37/h5-20,32-33H,21-25,37H2,1-4H3/t32-,33-/m1/s1
InChIKeyWUISYWFGFBBJMB-CZNDPXEESA-N
MW594.76 g/mol
LogP4.16
Rot. Bonds13

About 3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide

3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide (PubChem CID 54450099) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide
PubChem CID54450099
Molecular FormulaC36H42N4O4
Molecular Weight594.76 g/mol
Exact Mass594.32
IUPAC Name3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide
SMILESCN(C)C(=O)COC[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)c1cccc(CN)c1
InChIInChI=1S/C36H42N4O4/c1-38(2)34(41)25-44-24-32(21-26-11-6-5-7-12-26)39(3)36(43)33(22-27-17-18-29-14-8-9-15-30(29)19-27)40(4)35(42)31-16-10-13-28(20-31)23-37/h5-20,32-33H,21-25,37H2,1-4H3/t32-,33-/m1/s1
InChIKeyWUISYWFGFBBJMB-CZNDPXEESA-N
XLogP4.16
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.76
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 10791760
2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide
CID 67724345
3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate
CID 22327172
[2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium
CID 163509473
3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide
CID 54352973
[1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid
CID 18704643
[1-[[1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid
CID 18704630
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
(2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 101037465
(2S)-2-[(2-aminoacetyl)-naphthalen-2-ylamino]-3-phenylpropanamide
CID 131699253
2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 150245391
N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 22327165

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide?
The IUPAC name of 3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide (CID 54450099) is 3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide is CN(C)C(=O)COC[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)c1cccc(CN)c1.
What is the InChIKey of 3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide?
The InChIKey is WUISYWFGFBBJMB-CZNDPXEESA-N. The full InChI is InChI=1S/C36H42N4O4/c1-38(2)34(41)25-44-24-32(21-26-11-6-5-7-12-26)39(3)36(43)33(22-27-17-18-29-14-8-9-15-30(29)19-27)40(4)35(42)31-16-10-13-28(20-31)23-37/h5-20,32-33H,21-25,37H2,1-4H3/t32-,33-/m1/s1.
What are the key properties of 3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide?
3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide has a molecular weight of 594.76 g/mol, XLogP of 4.16, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[2-(dimethylamino)-2-oxoethoxy]-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 54450099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).