[(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate

C30H30N2O4S — CID 89449213

About [(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate

[(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate (PubChem CID 89449213) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is [(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate.

Molecular Properties

• Compound Name: [(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate
• PubChem CID: 89449213
• Molecular Formula: C30H30N2O4S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.19
• IUPAC Name: [(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate
• SMILES: Cc1nsc(-c2ccc(-c3ccc([C@H](OC=O)C(C)C)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/C30H30N2O4S/c1-19(2)28(35-18-33)25-14-10-23(11-15-25)24-12-16-26(17-13-24)29-27(20(3)32-37-29)31-30(34)36-21(4)22-8-6-5-7-9-22/h5-19,21,28H,1-4H3,(H,31,34)/t21-,28-/m1/s1
• InChIKey: IEGRHQVWDXWSIS-LYZGTLIUSA-N
• XLogP: 7.97
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate?

The IUPAC name of [(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate (CID 89449213) is [(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate.

What is the SMILES notation for [(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate?

The canonical SMILES for [(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate is Cc1nsc(-c2ccc(-c3ccc([C@H](OC=O)C(C)C)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.

What is the InChIKey of [(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate?

The InChIKey is IEGRHQVWDXWSIS-LYZGTLIUSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-19(2)28(35-18-33)25-14-10-23(11-15-25)24-12-16-26(17-13-24)29-27(20(3)32-37-29)31-30(34)36-21(4)22-8-6-5-7-9-22/h5-19,21,28H,1-4H3,(H,31,34)/t21-,28-/m1/s1.

What are the key properties of [(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate?

[(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate has a molecular weight of 514.65 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate is sourced from PubChem (CID 89449213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).