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

C37H49F2N3O3 — CID 69320716

IUPAC3-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
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(Cc2cccc(CCC(C)C)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C37H49F2N3O3/c1-6-13-41(14-7-2)36(44)30-15-26(5)16-31(21-30)37(45)42(23-28-10-8-9-27(17-28)12-11-25(3)4)24-35(43)34(40)20-29-18-32(38)22-33(39)19-29/h8-10,15-19,21-22,25,34-35,43H,6-7,11-14,20,23-24,40H2,1-5H3/t34-,35+/m0/s1
InChIKeyYIWYWLRVIZOPMT-OIDHKYIRSA-N
MW621.81 g/mol
LogP6.70
Rot. Bonds16

About 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

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 (PubChem CID 69320716) has the molecular formula C37H49F2N3O3 and a molecular weight of 621.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID69320716
Molecular FormulaC37H49F2N3O3
Molecular Weight621.81 g/mol
Exact Mass621.37
IUPAC Name3-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
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(Cc2cccc(CCC(C)C)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C37H49F2N3O3/c1-6-13-41(14-7-2)36(44)30-15-26(5)16-31(21-30)37(45)42(23-28-10-8-9-27(17-28)12-11-25(3)4)24-35(43)34(40)20-29-18-32(38)22-33(39)19-29/h8-10,15-19,21-22,25,34-35,43H,6-7,11-14,20,23-24,40H2,1-5H3/t34-,35+/m0/s1
InChIKeyYIWYWLRVIZOPMT-OIDHKYIRSA-N
XLogP6.70
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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,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]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 69317727
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-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
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066651
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69320791
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 58998790
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69323836
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]-3-N-(1,3-dihydroxypropan-2-yl)-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69320975
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69319767

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(Cc2cccc(CCC(C)C)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of 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?
The InChIKey is YIWYWLRVIZOPMT-OIDHKYIRSA-N. The full InChI is InChI=1S/C37H49F2N3O3/c1-6-13-41(14-7-2)36(44)30-15-26(5)16-31(21-30)37(45)42(23-28-10-8-9-27(17-28)12-11-25(3)4)24-35(43)34(40)20-29-18-32(38)22-33(39)19-29/h8-10,15-19,21-22,25,34-35,43H,6-7,11-14,20,23-24,40H2,1-5H3/t34-,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 621.81 g/mol, XLogP of 6.70, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69320716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).