(2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide

C28H37N3O6 — CID 160841387

IUPAC(2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide
SMILESCNC(=O)C[C@H](CC(=O)CN1CCOCC1)C(=O)N[C@@H](COC)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C28H37N3O6/c1-29-27(34)17-22(16-23(32)18-31-12-14-37-15-13-31)28(35)30-25(19-36-2)26(33)11-10-21-8-5-7-20-6-3-4-9-24(20)21/h3-9,22,25H,10-19H2,1-2H3,(H,29,34)(H,30,35)/t22-,25-/m0/s1
InChIKeySIBRKCOBVFVWIC-DHLKQENFSA-N
MW511.62 g/mol
LogP1.52
Rot. Bonds14

About (2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide

(2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide (PubChem CID 160841387) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide
PubChem CID160841387
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Name(2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide
SMILESCNC(=O)C[C@H](CC(=O)CN1CCOCC1)C(=O)N[C@@H](COC)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C28H37N3O6/c1-29-27(34)17-22(16-23(32)18-31-12-14-37-15-13-31)28(35)30-25(19-36-2)26(33)11-10-21-8-5-7-20-6-3-4-9-24(20)21/h3-9,22,25H,10-19H2,1-2H3,(H,29,34)(H,30,35)/t22-,25-/m0/s1
InChIKeySIBRKCOBVFVWIC-DHLKQENFSA-N
XLogP1.52
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate
CID 159516656
(2S)-N-[(2S)-5-(1H-indol-4-yl)-3-oxopentan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide;(2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide;(2S)-2-[(4-methylphenyl)sulfonylmethyl]-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]butanediamide;pentakis(2-methylpropan-2-ol);(2S)-2-(3-morpholin-4-yl-2-oxopropyl)-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]butanediamide;(2S)-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-2-(2-oxo-2-pyrazin-2-ylethyl)butanediamide
CID 159563569
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-naphthalen-1-ylpropanamide
CID 53278818
(2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid;yttrium
CID 158647715
(3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide
CID 140782366
methyl (2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoate;(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoic acid
CID 157419605
(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid
CID 159333568
(2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
CID 129071788
ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 167614584
benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 158055447
(3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 162097900
N-[2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 55495315

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide?
The IUPAC name of (2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide (CID 160841387) is (2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide is CNC(=O)C[C@H](CC(=O)CN1CCOCC1)C(=O)N[C@@H](COC)C(=O)CCc1cccc2ccccc12.
What is the InChIKey of (2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide?
The InChIKey is SIBRKCOBVFVWIC-DHLKQENFSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-29-27(34)17-22(16-23(32)18-31-12-14-37-15-13-31)28(35)30-25(19-36-2)26(33)11-10-21-8-5-7-20-6-3-4-9-24(20)21/h3-9,22,25H,10-19H2,1-2H3,(H,29,34)(H,30,35)/t22-,25-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide?
(2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide has a molecular weight of 511.62 g/mol, XLogP of 1.52, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide is sourced from PubChem (CID 160841387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).