N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide

C33H44FN5O3 — CID 143412030

IUPACN-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide
SMILESC=Cc1ccc(F)cc1-c1cn(Cc2ccccc2)c([C@H](N(CC[C@H](N)COC)C(=O)N2CCOCC2)C(C)(C)C)n1
InChIInChI=1S/C33H44FN5O3/c1-6-25-12-13-26(34)20-28(25)29-22-38(21-24-10-8-7-9-11-24)31(36-29)30(33(2,3)4)39(15-14-27(35)23-41-5)32(40)37-16-18-42-19-17-37/h6-13,20,22,27,30H,1,14-19,21,23,35H2,2-5H3/t27-,30-/m0/s1
InChIKeyAUVUSVKPWUYFPJ-FIBWVYCGSA-N
MW577.75 g/mol
LogP5.59
Rot. Bonds11

About N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide

N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide (PubChem CID 143412030) has the molecular formula C33H44FN5O3 and a molecular weight of 577.75 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide
PubChem CID143412030
Molecular FormulaC33H44FN5O3
Molecular Weight577.75 g/mol
Exact Mass577.34
IUPAC NameN-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide
SMILESC=Cc1ccc(F)cc1-c1cn(Cc2ccccc2)c([C@H](N(CC[C@H](N)COC)C(=O)N2CCOCC2)C(C)(C)C)n1
InChIInChI=1S/C33H44FN5O3/c1-6-25-12-13-26(34)20-28(25)29-22-38(21-24-10-8-7-9-11-24)31(36-29)30(33(2,3)4)39(15-14-27(35)23-41-5)32(40)37-16-18-42-19-17-37/h6-13,20,22,27,30H,1,14-19,21,23,35H2,2-5H3/t27-,30-/m0/s1
InChIKeyAUVUSVKPWUYFPJ-FIBWVYCGSA-N
XLogP5.59
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 143160888
N-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76615945
N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
CID 42641862
N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217687
N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide
CID 87236571
N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76615927
methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate
CID 76616089
N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide
CID 59184570
N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]morpholine-4-carboxamide
CID 143680589
N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide
CID 24956075
N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 67014633
1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea
CID 67403282

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide?
The IUPAC name of N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide (CID 143412030) is N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide is C=Cc1ccc(F)cc1-c1cn(Cc2ccccc2)c([C@H](N(CC[C@H](N)COC)C(=O)N2CCOCC2)C(C)(C)C)n1.
What is the InChIKey of N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide?
The InChIKey is AUVUSVKPWUYFPJ-FIBWVYCGSA-N. The full InChI is InChI=1S/C33H44FN5O3/c1-6-25-12-13-26(34)20-28(25)29-22-38(21-24-10-8-7-9-11-24)31(36-29)30(33(2,3)4)39(15-14-27(35)23-41-5)32(40)37-16-18-42-19-17-37/h6-13,20,22,27,30H,1,14-19,21,23,35H2,2-5H3/t27-,30-/m0/s1.
What are the key properties of N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide?
N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide has a molecular weight of 577.75 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide is sourced from PubChem (CID 143412030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).