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

C37H49F2N3O5S — CID 58998662

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-[(2-phenylacetyl)amino]propanoate
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)Cc1ccccc1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C37H49F2N3O5S/c1-4-11-32(12-5-2)48(45,46)25-34(42-36(43)21-27-13-8-7-9-14-27)37(44)47-35(24-41-23-28-16-10-15-26(6-3)17-28)33(40)20-29-18-30(38)22-31(39)19-29/h7-10,13-19,22,32-35,41H,4-6,11-12,20-21,23-25,40H2,1-3H3,(H,42,43)/t33-,34?,35+/m0/s1
InChIKeyBFLRBYVPAJSIDA-ATARTQIPSA-N
MW685.88 g/mol
LogP5.21
Rot. Bonds20

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

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-[(2-phenylacetyl)amino]propanoate (PubChem CID 58998662) has the molecular formula C37H49F2N3O5S and a molecular weight of 685.88 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-[(2-phenylacetyl)amino]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-[(2-phenylacetyl)amino]propanoate
PubChem CID58998662
Molecular FormulaC37H49F2N3O5S
Molecular Weight685.88 g/mol
Exact Mass685.34
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-[(2-phenylacetyl)amino]propanoate
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)Cc1ccccc1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C37H49F2N3O5S/c1-4-11-32(12-5-2)48(45,46)25-34(42-36(43)21-27-13-8-7-9-14-27)37(44)47-35(24-41-23-28-16-10-15-26(6-3)17-28)33(40)20-29-18-30(38)22-31(39)19-29/h7-10,13-19,22,32-35,41H,4-6,11-12,20-21,23-25,40H2,1-3H3,(H,42,43)/t33-,34?,35+/m0/s1
InChIKeyBFLRBYVPAJSIDA-ATARTQIPSA-N
XLogP5.21
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.88
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[(2-phenylacetyl)amino]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-[(2-phenylacetyl)amino]propanoate (CID 58998662) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-[(2-phenylacetyl)amino]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-[(2-phenylacetyl)amino]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-[(2-phenylacetyl)amino]propanoate is CCCC(CCC)S(=O)(=O)CC(NC(=O)Cc1ccccc1)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-[(2-phenylacetyl)amino]propanoate?
The InChIKey is BFLRBYVPAJSIDA-ATARTQIPSA-N. The full InChI is InChI=1S/C37H49F2N3O5S/c1-4-11-32(12-5-2)48(45,46)25-34(42-36(43)21-27-13-8-7-9-14-27)37(44)47-35(24-41-23-28-16-10-15-26(6-3)17-28)33(40)20-29-18-30(38)22-31(39)19-29/h7-10,13-19,22,32-35,41H,4-6,11-12,20-21,23-25,40H2,1-3H3,(H,42,43)/t33-,34?,35+/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-[(2-phenylacetyl)amino]propanoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-[(2-phenylacetyl)amino]propanoate has a molecular weight of 685.88 g/mol, XLogP of 5.21, 20 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 58998662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).