(2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide

C28H32N2O4 — CID 158584949

IUPAC(2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide
SMILESCOC[C@H](NC(=O)CCc1ccccc1)C(=O)C[C@@H](C)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C28H32N2O4/c1-20(28(33)29-18-23-13-8-12-22-11-6-7-14-24(22)23)17-26(31)25(19-34-2)30-27(32)16-15-21-9-4-3-5-10-21/h3-14,20,25H,15-19H2,1-2H3,(H,29,33)(H,30,32)/t20-,25+/m1/s1
InChIKeyHTSCDQNZNFNCKT-NLFFAJNJSA-N
MW460.57 g/mol
LogP3.82
Rot. Bonds12

About (2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide

(2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide (PubChem CID 158584949) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide.

Molecular Properties

Compound Name(2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide
PubChem CID158584949
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name(2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide
SMILESCOC[C@H](NC(=O)CCc1ccccc1)C(=O)C[C@@H](C)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C28H32N2O4/c1-20(28(33)29-18-23-13-8-12-22-11-6-7-14-24(22)23)17-26(31)25(19-34-2)30-27(32)16-15-21-9-4-3-5-10-21/h3-14,20,25H,15-19H2,1-2H3,(H,29,33)(H,30,32)/t20-,25+/m1/s1
InChIKeyHTSCDQNZNFNCKT-NLFFAJNJSA-N
XLogP3.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

acetic acid;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
CID 144886390
(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
benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
CID 144886361
N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 123162957
(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-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 118234330
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide
CID 129094488
(2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide
CID 162292400
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 91824176
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide?
The IUPAC name of (2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide (CID 158584949) is (2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide.
What is the SMILES notation for (2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide?
The canonical SMILES for (2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide is COC[C@H](NC(=O)CCc1ccccc1)C(=O)C[C@@H](C)C(=O)NCc1cccc2ccccc12.
What is the InChIKey of (2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide?
The InChIKey is HTSCDQNZNFNCKT-NLFFAJNJSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-20(28(33)29-18-23-13-8-12-22-11-6-7-14-24(22)23)17-26(31)25(19-34-2)30-27(32)16-15-21-9-4-3-5-10-21/h3-14,20,25H,15-19H2,1-2H3,(H,29,33)(H,30,32)/t20-,25+/m1/s1.
What are the key properties of (2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide?
(2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide has a molecular weight of 460.57 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide is sourced from PubChem (CID 158584949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).