[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate

C35H46F2N4O5S — CID 69495607

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)c1ccccn1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C35H46F2N4O5S/c1-4-10-29(11-5-2)47(44,45)23-32(41-34(42)31-14-7-8-15-40-31)35(43)46-33(22-39-21-25-13-9-12-24(6-3)16-25)30(38)19-26-17-27(36)20-28(37)18-26/h7-9,12-18,20,29-30,32-33,39H,4-6,10-11,19,21-23,38H2,1-3H3,(H,41,42)/t30-,32?,33+/m0/s1
InChIKeyKJYBUEGAGVTQTQ-WVKGYPMQSA-N
MW672.84 g/mol
LogP4.68
Rot. Bonds19

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate (PubChem CID 69495607) has the molecular formula C35H46F2N4O5S and a molecular weight of 672.84 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate
PubChem CID69495607
Molecular FormulaC35H46F2N4O5S
Molecular Weight672.84 g/mol
Exact Mass672.32
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)c1ccccn1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C35H46F2N4O5S/c1-4-10-29(11-5-2)47(44,45)23-32(41-34(42)31-14-7-8-15-40-31)35(43)46-33(22-39-21-25-13-9-12-24(6-3)16-25)30(38)19-26-17-27(36)20-28(37)18-26/h7-9,12-18,20,29-30,32-33,39H,4-6,10-11,19,21-23,38H2,1-3H3,(H,41,42)/t30-,32?,33+/m0/s1
InChIKeyKJYBUEGAGVTQTQ-WVKGYPMQSA-N
XLogP4.68
TPSA140.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.84
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate (CID 69495607) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate is CCCC(CCC)S(=O)(=O)CC(NC(=O)c1ccccn1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate?
The InChIKey is KJYBUEGAGVTQTQ-WVKGYPMQSA-N. The full InChI is InChI=1S/C35H46F2N4O5S/c1-4-10-29(11-5-2)47(44,45)23-32(41-34(42)31-14-7-8-15-40-31)35(43)46-33(22-39-21-25-13-9-12-24(6-3)16-25)30(38)19-26-17-27(36)20-28(37)18-26/h7-9,12-18,20,29-30,32-33,39H,4-6,10-11,19,21-23,38H2,1-3H3,(H,41,42)/t30-,32?,33+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate has a molecular weight of 672.84 g/mol, XLogP of 4.68, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(pyridine-2-carbonylamino)propanoate is sourced from PubChem (CID 69495607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).