tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate

C36H42N4O4S2 — CID 58490757

About tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate (PubChem CID 58490757) has the molecular formula C36H42N4O4S2 and a molecular weight of 658.89 g/mol. Its IUPAC name is tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 58490757
• Molecular Formula: C36H42N4O4S2
• Molecular Weight: 658.89 g/mol
• Exact Mass: 658.26
• IUPAC Name: tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CSC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CSCN5C(=O)OC(C)(C)C)C4)cc3)cc2)C1
• InChI: InChI=1S/C36H42N4O4S2/c1-35(2,3)43-33(41)39-21-45-19-31(39)29-15-27(17-37-29)25-11-7-23(8-12-25)24-9-13-26(14-10-24)28-16-30(38-18-28)32-20-46-22-40(32)34(42)44-36(4,5)6/h7-14,17-18,31-32H,15-16,19-22H2,1-6H3/t31-,32-/m0/s1
• InChIKey: DMLMSUBYQXJPQN-ACHIHNKUSA-N
• XLogP: 8.34
• TPSA: 83.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.89
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate (CID 58490757) is tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CSCN5C(=O)OC(C)(C)C)C4)cc3)cc2)C1.

What is the InChIKey of tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate?

The InChIKey is DMLMSUBYQXJPQN-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H42N4O4S2/c1-35(2,3)43-33(41)39-21-45-19-31(39)29-15-27(17-37-29)25-11-7-23(8-12-25)24-9-13-26(14-10-24)28-16-30(38-18-28)32-20-46-22-40(32)34(42)44-36(4,5)6/h7-14,17-18,31-32H,15-16,19-22H2,1-6H3/t31-,32-/m0/s1.

What are the key properties of tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate?

tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 658.89 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 58490757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).