N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide

C35H36F2N2O4 — CID 69323758

IUPACN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide
SMILESCOc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc(C)cc(C(=O)c3cc(C)ccc3C)c2)c1
InChIInChI=1S/C35H36F2N2O4/c1-21-8-9-23(3)31(12-21)34(41)26-10-22(2)11-27(17-26)35(42)39(19-24-6-5-7-30(15-24)43-4)20-33(40)32(38)16-25-13-28(36)18-29(37)14-25/h5-15,17-18,32-33,40H,16,19-20,38H2,1-4H3/t32-,33+/m0/s1
InChIKeyGFJQWIJGPVNDKU-JHOUSYSJSA-N
MW586.68 g/mol
LogP5.70
Rot. Bonds11

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide (PubChem CID 69323758) has the molecular formula C35H36F2N2O4 and a molecular weight of 586.68 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide
PubChem CID69323758
Molecular FormulaC35H36F2N2O4
Molecular Weight586.68 g/mol
Exact Mass586.26
IUPAC NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide
SMILESCOc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc(C)cc(C(=O)c3cc(C)ccc3C)c2)c1
InChIInChI=1S/C35H36F2N2O4/c1-21-8-9-23(3)31(12-21)34(41)26-10-22(2)11-27(17-26)35(42)39(19-24-6-5-7-30(15-24)43-4)20-33(40)32(38)16-25-13-28(36)18-29(37)14-25/h5-15,17-18,32-33,40H,16,19-20,38H2,1-4H3/t32-,33+/m0/s1
InChIKeyGFJQWIJGPVNDKU-JHOUSYSJSA-N
XLogP5.70
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 157330759
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-3-N-[[3-(3-methylbutyl)phenyl]methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69320716
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide
CID 69321746
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-butan-2-ylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69321769
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 69317727
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide
CID 68609417
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide
CID 69317696
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-bromo-3-N-[(3-iodophenyl)methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69319469
3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide
CID 69322930
(2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide
CID 69318007
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide
CID 69322982
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide?
The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide (CID 69323758) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide?
The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide is COc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc(C)cc(C(=O)c3cc(C)ccc3C)c2)c1.
What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide?
The InChIKey is GFJQWIJGPVNDKU-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H36F2N2O4/c1-21-8-9-23(3)31(12-21)34(41)26-10-22(2)11-27(17-26)35(42)39(19-24-6-5-7-30(15-24)43-4)20-33(40)32(38)16-25-13-28(36)18-29(37)14-25/h5-15,17-18,32-33,40H,16,19-20,38H2,1-4H3/t32-,33+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide?
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide has a molecular weight of 586.68 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2,5-dimethylbenzoyl)-N-[(3-methoxyphenyl)methyl]-5-methylbenzamide is sourced from PubChem (CID 69323758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).