2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide

C29H42N4O3 — CID 70058887

IUPAC2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
SMILESCC(C)CC(N)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCCC1
InChIInChI=1S/C29H42N4O3/c1-22(2)19-26(30)28(34)32-27(29(35)31-15-18-33-16-7-4-8-17-33)20-23-11-13-25(14-12-23)36-21-24-9-5-3-6-10-24/h3,5-6,9-14,22,26-27H,4,7-8,15-21,30H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyXQCCTELEUYTDFA-UHFFFAOYSA-N
MW494.68 g/mol
LogP3.27
Rot. Bonds13

About 2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide

2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide (PubChem CID 70058887) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide.

Molecular Properties

Compound Name2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
PubChem CID70058887
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC Name2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
SMILESCC(C)CC(N)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCCC1
InChIInChI=1S/C29H42N4O3/c1-22(2)19-26(30)28(34)32-27(29(35)31-15-18-33-16-7-4-8-17-33)20-23-11-13-25(14-12-23)36-21-24-9-5-3-6-10-24/h3,5-6,9-14,22,26-27H,4,7-8,15-21,30H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyXQCCTELEUYTDFA-UHFFFAOYSA-N
XLogP3.27
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 54011896
(2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 57224242
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 70059723
2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
CID 70061011
(2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 15487539
2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanediamide
CID 18464299
(2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
CID 57106465
N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 70061137
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 67578288
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]pentanamide
CID 70060885
(2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide
CID 57234869
tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57152503

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide?
The IUPAC name of 2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide (CID 70058887) is 2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide.
What is the SMILES notation for 2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide?
The canonical SMILES for 2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide is CC(C)CC(N)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCCC1.
What is the InChIKey of 2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide?
The InChIKey is XQCCTELEUYTDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O3/c1-22(2)19-26(30)28(34)32-27(29(35)31-15-18-33-16-7-4-8-17-33)20-23-11-13-25(14-12-23)36-21-24-9-5-3-6-10-24/h3,5-6,9-14,22,26-27H,4,7-8,15-21,30H2,1-2H3,(H,31,35)(H,32,34).
What are the key properties of 2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide?
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide has a molecular weight of 494.68 g/mol, XLogP of 3.27, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide is sourced from PubChem (CID 70058887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).