tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate

C27H29F2N7O3S — CID 10030903

About tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate

tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate (PubChem CID 10030903) has the molecular formula C27H29F2N7O3S and a molecular weight of 569.64 g/mol. Its IUPAC name is tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate
• PubChem CID: 10030903
• Molecular Formula: C27H29F2N7O3S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.20
• IUPAC Name: tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate
• SMILES: C[C@@H](N(NC(=O)OC(C)(C)C)C(=S)Nc1cnc2ccccc2c1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C27H29F2N7O3S/c1-17(27(38,14-35-16-30-15-32-35)21-10-9-19(28)12-22(21)29)36(34-25(37)39-26(2,3)4)24(40)33-20-11-18-7-5-6-8-23(18)31-13-20/h5-13,15-17,38H,14H2,1-4H3,(H,33,40)(H,34,37)/t17-,27-/m1/s1
• InChIKey: PFNQTZSXDODAKQ-XGCWNURASA-N
• XLogP: 4.52
• TPSA: 117.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate?

The IUPAC name of tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate (CID 10030903) is tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate.

What is the SMILES notation for tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate?

The canonical SMILES for tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate is C[C@@H](N(NC(=O)OC(C)(C)C)C(=S)Nc1cnc2ccccc2c1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate?

The InChIKey is PFNQTZSXDODAKQ-XGCWNURASA-N. The full InChI is InChI=1S/C27H29F2N7O3S/c1-17(27(38,14-35-16-30-15-32-35)21-10-9-19(28)12-22(21)29)36(34-25(37)39-26(2,3)4)24(40)33-20-11-18-7-5-6-8-23(18)31-13-20/h5-13,15-17,38H,14H2,1-4H3,(H,33,40)(H,34,37)/t17-,27-/m1/s1.

What are the key properties of tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate?

tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate has a molecular weight of 569.64 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate is sourced from PubChem (CID 10030903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).