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

C35H45F5N4O5S2 — CID 69495844

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

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 69495844) has the molecular formula C35H45F5N4O5S2 and a molecular weight of 760.89 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-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]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-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
• PubChem CID: 69495844
• Molecular Formula: C35H45F5N4O5S2
• Molecular Weight: 760.89 g/mol
• Exact Mass: 760.28
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
• SMILES: CCCC(CCC)S(=O)(=O)CC(NC(=O)c1sc(C)nc1C(F)(F)F)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C35H45F5N4O5S2/c1-5-9-27(10-6-2)51(47,48)20-29(44-33(45)31-32(35(38,39)40)43-21(4)50-31)34(46)49-30(19-42-18-23-12-8-11-22(7-3)13-23)28(41)16-24-14-25(36)17-26(37)15-24/h8,11-15,17,27-30,42H,5-7,9-10,16,18-20,41H2,1-4H3,(H,44,45)/t28-,29?,30+/m0/s1
• InChIKey: ZGBCDYLMNREVFK-YFISABEZSA-N
• XLogP: 6.06
• TPSA: 140.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.89
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]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-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate (CID 69495844) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]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-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]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-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate is CCCC(CCC)S(=O)(=O)CC(NC(=O)c1sc(C)nc1C(F)(F)F)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-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?

The InChIKey is ZGBCDYLMNREVFK-YFISABEZSA-N. The full InChI is InChI=1S/C35H45F5N4O5S2/c1-5-9-27(10-6-2)51(47,48)20-29(44-33(45)31-32(35(38,39)40)43-21(4)50-31)34(46)49-30(19-42-18-23-12-8-11-22(7-3)13-23)28(41)16-24-14-25(36)17-26(37)15-24/h8,11-15,17,27-30,42H,5-7,9-10,16,18-20,41H2,1-4H3,(H,44,45)/t28-,29?,30+/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-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 760.89 g/mol, XLogP of 6.06, 19 rotatable bonds, 3 hydrogen bond donors, and 9 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-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 69495844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).