N-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide

C25H33N3O5 — CID 67056329

IUPACN-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide
SMILESCc1cc(C)cc(COc2ccc(C(=O)NC[C@](O)(C(N)=O)N3CCCCOCC3)cc2)c1
InChIInChI=1S/C25H33N3O5/c1-18-13-19(2)15-20(14-18)16-33-22-7-5-21(6-8-22)23(29)27-17-25(31,24(26)30)28-9-3-4-11-32-12-10-28/h5-8,13-15,31H,3-4,9-12,16-17H2,1-2H3,(H2,26,30)(H,27,29)/t25-/m0/s1
InChIKeyUXQKPJGMCGAWHJ-VWLOTQADSA-N
MW455.56 g/mol
LogP1.90
Rot. Bonds8

About N-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide

N-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide (PubChem CID 67056329) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide
PubChem CID67056329
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC NameN-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide
SMILESCc1cc(C)cc(COc2ccc(C(=O)NC[C@](O)(C(N)=O)N3CCCCOCC3)cc2)c1
InChIInChI=1S/C25H33N3O5/c1-18-13-19(2)15-20(14-18)16-33-22-7-5-21(6-8-22)23(29)27-17-25(31,24(26)30)28-9-3-4-11-32-12-10-28/h5-8,13-15,31H,3-4,9-12,16-17H2,1-2H3,(H2,26,30)(H,27,29)/t25-/m0/s1
InChIKeyUXQKPJGMCGAWHJ-VWLOTQADSA-N
XLogP1.90
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-3-amino-2-(azepan-1-yl)-2-hydroxy-3-oxopropyl]-4-[(2-methyl-4-pyridinyl)methoxy]benzamide
CID 118873084
N-(2-methyl-2-morpholin-4-ylpropyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 30841499
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(2-methyl-2-piperidin-1-ylpropyl)benzamide
CID 30593708
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-phenylmethoxybenzamide
CID 87045963
4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
CID 54911327
4-tert-butyl-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide
CID 51163379
tert-butyl N-[4-[(2-methyl-2-morpholin-4-ylpropyl)carbamoyl]phenyl]carbamate
CID 17476807
4-ethoxy-N-(2-morpholin-4-yl-2-oxoethyl)benzamide
CID 27258304
N-[2-(4-methylphenoxy)ethyl]-4-morpholin-4-ylbenzamide
CID 70704015
N-(3-morpholin-4-ylpropyl)-4-phenylmethoxybenzamide
CID 17459626
4-[(3,5-dimethylphenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 61028751
4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide
CID 102394555

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide?
The IUPAC name of N-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide (CID 67056329) is N-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide.
What is the SMILES notation for N-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide?
The canonical SMILES for N-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide is Cc1cc(C)cc(COc2ccc(C(=O)NC[C@](O)(C(N)=O)N3CCCCOCC3)cc2)c1.
What is the InChIKey of N-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide?
The InChIKey is UXQKPJGMCGAWHJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-18-13-19(2)15-20(14-18)16-33-22-7-5-21(6-8-22)23(29)27-17-25(31,24(26)30)28-9-3-4-11-32-12-10-28/h5-8,13-15,31H,3-4,9-12,16-17H2,1-2H3,(H2,26,30)(H,27,29)/t25-/m0/s1.
What are the key properties of N-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide?
N-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide has a molecular weight of 455.56 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-2-hydroxy-2-(1,4-oxazocan-4-yl)-3-oxopropyl]-4-[(3,5-dimethylphenyl)methoxy]benzamide is sourced from PubChem (CID 67056329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).