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

C36H53F2N3O5S — CID 69318944

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(cyclohexanecarbonylamino)-3-heptan-4-ylsulfonylpropanoate
SMILESCCCC(CCC)S(=O)(=O)C[C@H](NC(=O)C1CCCCC1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C36H53F2N3O5S/c1-4-11-31(12-5-2)47(44,45)24-33(41-35(42)28-15-8-7-9-16-28)36(43)46-34(23-40-22-26-14-10-13-25(6-3)17-26)32(39)20-27-18-29(37)21-30(38)19-27/h10,13-14,17-19,21,28,31-34,40H,4-9,11-12,15-16,20,22-24,39H2,1-3H3,(H,41,42)/t32-,33-,34+/m0/s1
InChIKeyGGGPUVAJUUJIPE-DHWXLLNHSA-N
MW677.90 g/mol
LogP5.55
Rot. Bonds19

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

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(cyclohexanecarbonylamino)-3-heptan-4-ylsulfonylpropanoate (PubChem CID 69318944) has the molecular formula C36H53F2N3O5S and a molecular weight of 677.90 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(cyclohexanecarbonylamino)-3-heptan-4-ylsulfonylpropanoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(cyclohexanecarbonylamino)-3-heptan-4-ylsulfonylpropanoate
PubChem CID69318944
Molecular FormulaC36H53F2N3O5S
Molecular Weight677.90 g/mol
Exact Mass677.37
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(cyclohexanecarbonylamino)-3-heptan-4-ylsulfonylpropanoate
SMILESCCCC(CCC)S(=O)(=O)C[C@H](NC(=O)C1CCCCC1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C36H53F2N3O5S/c1-4-11-31(12-5-2)47(44,45)24-33(41-35(42)28-15-8-7-9-16-28)36(43)46-34(23-40-22-26-14-10-13-25(6-3)17-26)32(39)20-27-18-29(37)21-30(38)19-27/h10,13-14,17-19,21,28,31-34,40H,4-9,11-12,15-16,20,22-24,39H2,1-3H3,(H,41,42)/t32-,33-,34+/m0/s1
InChIKeyGGGPUVAJUUJIPE-DHWXLLNHSA-N
XLogP5.55
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.90
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(cyclohexanecarbonylamino)-3-heptan-4-ylsulfonylpropanoate with MolForge

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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] (2R)-2-(cyclohexanecarbonylamino)-3-heptan-4-ylsulfonylpropanoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(cyclohexanecarbonylamino)-3-heptan-4-ylsulfonylpropanoate (CID 69318944) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(cyclohexanecarbonylamino)-3-heptan-4-ylsulfonylpropanoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(cyclohexanecarbonylamino)-3-heptan-4-ylsulfonylpropanoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(cyclohexanecarbonylamino)-3-heptan-4-ylsulfonylpropanoate is CCCC(CCC)S(=O)(=O)C[C@H](NC(=O)C1CCCCC1)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] (2R)-2-(cyclohexanecarbonylamino)-3-heptan-4-ylsulfonylpropanoate?
The InChIKey is GGGPUVAJUUJIPE-DHWXLLNHSA-N. The full InChI is InChI=1S/C36H53F2N3O5S/c1-4-11-31(12-5-2)47(44,45)24-33(41-35(42)28-15-8-7-9-16-28)36(43)46-34(23-40-22-26-14-10-13-25(6-3)17-26)32(39)20-27-18-29(37)21-30(38)19-27/h10,13-14,17-19,21,28,31-34,40H,4-9,11-12,15-16,20,22-24,39H2,1-3H3,(H,41,42)/t32-,33-,34+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(cyclohexanecarbonylamino)-3-heptan-4-ylsulfonylpropanoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(cyclohexanecarbonylamino)-3-heptan-4-ylsulfonylpropanoate has a molecular weight of 677.90 g/mol, XLogP of 5.55, 19 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] (2R)-2-(cyclohexanecarbonylamino)-3-heptan-4-ylsulfonylpropanoate is sourced from PubChem (CID 69318944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).