N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide

C23H30N2O5 — CID 70280392

IUPACN-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide
SMILESCCOCOC[C@H](C[C@H](Cc1ccccc1)C(N)=O)NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C23H30N2O5/c1-2-29-16-30-15-21(25-23(28)19-10-8-18(14-26)9-11-19)13-20(22(24)27)12-17-6-4-3-5-7-17/h3-11,20-21,26H,2,12-16H2,1H3,(H2,24,27)(H,25,28)/t20-,21-/m0/s1
InChIKeyGPGLZXVKFGEVND-SFTDATJTSA-N
MW414.50 g/mol
LogP2.02
Rot. Bonds13

About N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide

N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide (PubChem CID 70280392) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide.

Molecular Properties

Compound NameN-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide
PubChem CID70280392
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC NameN-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide
SMILESCCOCOC[C@H](C[C@H](Cc1ccccc1)C(N)=O)NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C23H30N2O5/c1-2-29-16-30-15-21(25-23(28)19-10-8-18(14-26)9-11-19)13-20(22(24)27)12-17-6-4-3-5-7-17/h3-11,20-21,26H,2,12-16H2,1H3,(H2,24,27)(H,25,28)/t20-,21-/m0/s1
InChIKeyGPGLZXVKFGEVND-SFTDATJTSA-N
XLogP2.02
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]benzamide
CID 18468557
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide
CID 22093679
N-[(2S,4S)-5-amino-1-(ethoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-phenoxybenzamide
CID 142214641
4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide
CID 22093572
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide
CID 22093668
N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide
CID 157080911
4-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 22093896
4-chloro-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 59901557
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide
CID 22093697
N-[(2S,4S)-1-(ethoxymethoxy)-5-(2-methoxypropan-2-yloxyamino)-4-methyl-5-oxopentan-2-yl]-4-phenoxybenzamide
CID 86593853
N-(1-amino-3-phenylpropan-2-yl)-4-ethylbenzamide
CID 63754694
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide
CID 22093669

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide?
The IUPAC name of N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide (CID 70280392) is N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide.
What is the SMILES notation for N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide?
The canonical SMILES for N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide is CCOCOC[C@H](C[C@H](Cc1ccccc1)C(N)=O)NC(=O)c1ccc(CO)cc1.
What is the InChIKey of N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide?
The InChIKey is GPGLZXVKFGEVND-SFTDATJTSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-2-29-16-30-15-21(25-23(28)19-10-8-18(14-26)9-11-19)13-20(22(24)27)12-17-6-4-3-5-7-17/h3-11,20-21,26H,2,12-16H2,1H3,(H2,24,27)(H,25,28)/t20-,21-/m0/s1.
What are the key properties of N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide?
N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide has a molecular weight of 414.50 g/mol, XLogP of 2.02, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide is sourced from PubChem (CID 70280392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).