1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C34H36F3N5O4S — CID 59570047

About 1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 59570047) has the molecular formula C34H36F3N5O4S and a molecular weight of 667.75 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 59570047
• Molecular Formula: C34H36F3N5O4S
• Molecular Weight: 667.75 g/mol
• Exact Mass: 667.24
• IUPAC Name: 1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• SMILES: CC(=O)Nc1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H36F3N5O4S/c1-21-20-47-31(39-21)19-42(3)33(46)26-11-7-10-25(15-26)32(45)41-29(14-23-8-5-4-6-9-23)30(44)18-38-17-24-12-27(34(35,36)37)16-28(13-24)40-22(2)43/h4-13,15-16,20,29-30,38,44H,14,17-19H2,1-3H3,(H,40,43)(H,41,45)/t29-,30+/m0/s1
• InChIKey: OVSQGSDBTQUPLU-XZWHSSHBSA-N
• XLogP: 5.19
• TPSA: 123.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.75
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 59570047) is 1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is CC(=O)Nc1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The InChIKey is OVSQGSDBTQUPLU-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H36F3N5O4S/c1-21-20-47-31(39-21)19-42(3)33(46)26-11-7-10-25(15-26)32(45)41-29(14-23-8-5-4-6-9-23)30(44)18-38-17-24-12-27(34(35,36)37)16-28(13-24)40-22(2)43/h4-13,15-16,20,29-30,38,44H,14,17-19H2,1-3H3,(H,40,43)(H,41,45)/t29-,30+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 667.75 g/mol, XLogP of 5.19, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59570047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).