tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C32H44N4O4S2 — CID 59123903

About tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 59123903) has the molecular formula C32H44N4O4S2 and a molecular weight of 612.86 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 59123903
• Molecular Formula: C32H44N4O4S2
• Molecular Weight: 612.86 g/mol
• Exact Mass: 612.28
• IUPAC Name: tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• SMILES: CN(c1ccccc1)c1cccc(NC(=O)[C@H](CSCC2CCCCC2)NC(=O)[C@@H]2CSCN2C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C32H44N4O4S2/c1-32(2,3)40-31(39)36-22-42-21-28(36)30(38)34-27(20-41-19-23-12-7-5-8-13-23)29(37)33-24-14-11-17-26(18-24)35(4)25-15-9-6-10-16-25/h6,9-11,14-18,23,27-28H,5,7-8,12-13,19-22H2,1-4H3,(H,33,37)(H,34,38)/t27-,28-/m0/s1
• InChIKey: OBOAQOJACQEFLQ-NSOVKSMOSA-N
• XLogP: 6.50
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.86
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 59123903) is tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is CN(c1ccccc1)c1cccc(NC(=O)[C@H](CSCC2CCCCC2)NC(=O)[C@@H]2CSCN2C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The InChIKey is OBOAQOJACQEFLQ-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H44N4O4S2/c1-32(2,3)40-31(39)36-22-42-21-28(36)30(38)34-27(20-41-19-23-12-7-5-8-13-23)29(37)33-24-14-11-17-26(18-24)35(4)25-15-9-6-10-16-25/h6,9-11,14-18,23,27-28H,5,7-8,12-13,19-22H2,1-4H3,(H,33,37)(H,34,38)/t27-,28-/m0/s1.

What are the key properties of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 612.86 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 59123903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).