benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide

C35H39N3O6 — CID 144886361

IUPACbenzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
SMILESCC(=O)OCc1ccccc1.COCC(NC(=O)CNC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C26H29N3O4.C9H10O2/c1-33-18-23(26(32)28-16-21-12-7-11-20-10-5-6-13-22(20)21)29-25(31)17-27-24(30)15-14-19-8-3-2-4-9-19;1-8(10)11-7-9-5-3-2-4-6-9/h2-13,23H,14-18H2,1H3,(H,27,30)(H,28,32)(H,29,31);2-6H,7H2,1H3
InChIKeyMEJPTKVGHUZZMF-UHFFFAOYSA-N
MW597.71 g/mol
LogP4.09
Rot. Bonds13

About benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide

benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide (PubChem CID 144886361) has the molecular formula C35H39N3O6 and a molecular weight of 597.71 g/mol. Its IUPAC name is benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide.

Molecular Properties

Compound Namebenzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
PubChem CID144886361
Molecular FormulaC35H39N3O6
Molecular Weight597.71 g/mol
Exact Mass597.28
IUPAC Namebenzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
SMILESCC(=O)OCc1ccccc1.COCC(NC(=O)CNC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C26H29N3O4.C9H10O2/c1-33-18-23(26(32)28-16-21-12-7-11-20-10-5-6-13-22(20)21)29-25(31)17-27-24(30)15-14-19-8-3-2-4-9-19;1-8(10)11-7-9-5-3-2-4-6-9/h2-13,23H,14-18H2,1H3,(H,27,30)(H,28,32)(H,29,31);2-6H,7H2,1H3
InChIKeyMEJPTKVGHUZZMF-UHFFFAOYSA-N
XLogP4.09
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide 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

acetic acid;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
CID 144886390
(2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide
CID 158584949
(2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 123132922
(2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide
CID 162663520
N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 123162957
acetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide
CID 144886328
(2S)-2-amino-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanamide
CID 139397810
(3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid
CID 118226606
(3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid
CID 118226695
(2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide
CID 172598061
benzyl N-[(2R)-3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 66870075
benzyl N-[3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 77199497

Frequently Asked Questions

What is the IUPAC name of benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide?
The IUPAC name of benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide (CID 144886361) is benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide.
What is the SMILES notation for benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide?
The canonical SMILES for benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide is CC(=O)OCc1ccccc1.COCC(NC(=O)CNC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12.
What is the InChIKey of benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide?
The InChIKey is MEJPTKVGHUZZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4.C9H10O2/c1-33-18-23(26(32)28-16-21-12-7-11-20-10-5-6-13-22(20)21)29-25(31)17-27-24(30)15-14-19-8-3-2-4-9-19;1-8(10)11-7-9-5-3-2-4-6-9/h2-13,23H,14-18H2,1H3,(H,27,30)(H,28,32)(H,29,31);2-6H,7H2,1H3.
What are the key properties of benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide?
benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide has a molecular weight of 597.71 g/mol, XLogP of 4.09, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide is sourced from PubChem (CID 144886361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).