N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide

C33H42N4O4 — CID 22327165

IUPACN-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)COCC1CCCCN1
InChIInChI=1S/C33H42N4O4/c1-34-32(39)29(20-24-11-5-4-6-12-24)37(3)33(40)30(21-25-16-17-26-13-7-8-14-27(26)19-25)36(2)31(38)23-41-22-28-15-9-10-18-35-28/h4-8,11-14,16-17,19,28-30,35H,9-10,15,18,20-23H2,1-3H3,(H,34,39)
InChIKeyVLTKMLYSHMBHEY-UHFFFAOYSA-N
MW558.72 g/mol
LogP3.18
Rot. Bonds12

About N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide

N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide (PubChem CID 22327165) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
PubChem CID22327165
Molecular FormulaC33H42N4O4
Molecular Weight558.72 g/mol
Exact Mass558.32
IUPAC NameN-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)COCC1CCCCN1
InChIInChI=1S/C33H42N4O4/c1-34-32(39)29(20-24-11-5-4-6-12-24)37(3)33(40)30(21-25-16-17-26-13-7-8-14-27(26)19-25)36(2)31(38)23-41-22-28-15-9-10-18-35-28/h4-8,11-14,16-17,19,28-30,35H,9-10,15,18,20-23H2,1-3H3,(H,34,39)
InChIKeyVLTKMLYSHMBHEY-UHFFFAOYSA-N
XLogP3.18
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-(2-piperidin-2-ylacetyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 101037471
(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide
CID 54244155
(2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide
CID 54273797
2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide
CID 67724345
N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide
CID 20827566
N-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide
CID 20827211
N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide
CID 20827530
[4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid
CID 18394424
N-methyl-2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 22326951
2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide
CID 70307000
(2R)-N-[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-N-methyl-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide
CID 54115555

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide?
The IUPAC name of N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide (CID 22327165) is N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)COCC1CCCCN1.
What is the InChIKey of N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide?
The InChIKey is VLTKMLYSHMBHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-34-32(39)29(20-24-11-5-4-6-12-24)37(3)33(40)30(21-25-16-17-26-13-7-8-14-27(26)19-25)36(2)31(38)23-41-22-28-15-9-10-18-35-28/h4-8,11-14,16-17,19,28-30,35H,9-10,15,18,20-23H2,1-3H3,(H,34,39).
What are the key properties of N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide?
N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide has a molecular weight of 558.72 g/mol, XLogP of 3.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 22327165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).