[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid

C24H26F3N5O5S — CID 67089434

About [(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid

[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid (PubChem CID 67089434) has the molecular formula C24H26F3N5O5S and a molecular weight of 553.56 g/mol. Its IUPAC name is [(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
• PubChem CID: 67089434
• Molecular Formula: C24H26F3N5O5S
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.16
• IUPAC Name: [(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N(C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)O)c1nnc(-c2ccc(N)c(O)c2)s1
• InChI: InChI=1S/C24H26F3N5O5S/c1-23(2,3)37-22(36)32(20-31-30-19(38-20)14-6-9-17(28)18(33)11-14)12-16(29-21(34)35)10-13-4-7-15(8-5-13)24(25,26)27/h4-9,11,16,29,33H,10,12,28H2,1-3H3,(H,34,35)/t16-/m0/s1
• InChIKey: GYVDCEIKNCFPKJ-INIZCTEOSA-N
• XLogP: 5.13
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid (CID 67089434) is [(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid is CC(C)(C)OC(=O)N(C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)O)c1nnc(-c2ccc(N)c(O)c2)s1.

What is the InChIKey of [(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?

The InChIKey is GYVDCEIKNCFPKJ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26F3N5O5S/c1-23(2,3)37-22(36)32(20-31-30-19(38-20)14-6-9-17(28)18(33)11-14)12-16(29-21(34)35)10-13-4-7-15(8-5-13)24(25,26)27/h4-9,11,16,29,33H,10,12,28H2,1-3H3,(H,34,35)/t16-/m0/s1.

What are the key properties of [(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?

[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid has a molecular weight of 553.56 g/mol, XLogP of 5.13, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 67089434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).