2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide

C31H40N4O4 — CID 67724345

IUPAC2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide
SMILESCCC(N)COCC(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccccc1)C(=O)NC
InChIInChI=1S/C31H40N4O4/c1-5-26(32)20-39-21-29(36)34(3)28(19-23-15-16-24-13-9-10-14-25(24)17-23)31(38)35(4)27(30(37)33-2)18-22-11-7-6-8-12-22/h6-17,26-28H,5,18-21,32H2,1-4H3,(H,33,37)/t26?,27?,28-/m1/s1
InChIKeyOVZIYYCDQODEOY-KGRUDDIFSA-N
MW532.69 g/mol
LogP2.78
Rot. Bonds13

About 2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide

2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide (PubChem CID 67724345) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide
PubChem CID67724345
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide
SMILESCCC(N)COCC(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccccc1)C(=O)NC
InChIInChI=1S/C31H40N4O4/c1-5-26(32)20-39-21-29(36)34(3)28(19-23-15-16-24-13-9-10-14-25(24)17-23)31(38)35(4)27(30(37)33-2)18-22-11-7-6-8-12-22/h6-17,26-28H,5,18-21,32H2,1-4H3,(H,33,37)/t26?,27?,28-/m1/s1
InChIKeyOVZIYYCDQODEOY-KGRUDDIFSA-N
XLogP2.78
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium
CID 163509473
(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
N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 22327165
N-methyl-2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 22326951
3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate
CID 22327172
4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide
CID 123152493
5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
CID 54450566
(E)-5-amino-N,5-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
CID 20681005
(2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-(2-piperidin-2-ylacetyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 101037471
tert-butyl N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 70068091
[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
[1-[[1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid
CID 18704630

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide (CID 67724345) is 2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide is CCC(N)COCC(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccccc1)C(=O)NC.
What is the InChIKey of 2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide?
The InChIKey is OVZIYYCDQODEOY-KGRUDDIFSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-5-26(32)20-39-21-29(36)34(3)28(19-23-15-16-24-13-9-10-14-25(24)17-23)31(38)35(4)27(30(37)33-2)18-22-11-7-6-8-12-22/h6-17,26-28H,5,18-21,32H2,1-4H3,(H,33,37)/t26?,27?,28-/m1/s1.
What are the key properties of 2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide?
2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide has a molecular weight of 532.69 g/mol, XLogP of 2.78, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 67724345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).