tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C33H52N4O5S2 — CID 21352156

About tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 21352156) has the molecular formula C33H52N4O5S2 and a molecular weight of 648.94 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 21352156
• Molecular Formula: C33H52N4O5S2
• Molecular Weight: 648.94 g/mol
• Exact Mass: 648.34
• IUPAC Name: tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• SMILES: COc1ccc(CC(NC(=O)[C@H](CSCC2CCCCC2)NC(=O)[C@@H]2CSCN2C(=O)OC(C)(C)C)C2CCNCC2)cc1
• InChI: InChI=1S/C33H52N4O5S2/c1-33(2,3)42-32(40)37-22-44-21-29(37)31(39)36-28(20-43-19-24-8-6-5-7-9-24)30(38)35-27(25-14-16-34-17-15-25)18-23-10-12-26(41-4)13-11-23/h10-13,24-25,27-29,34H,5-9,14-22H2,1-4H3,(H,35,38)(H,36,39)/t27?,28-,29-/m0/s1
• InChIKey: OYAIGBIBSCJGJY-KEKPXRHTSA-N
• XLogP: 4.83
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.94
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 21352156) is tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is COc1ccc(CC(NC(=O)[C@H](CSCC2CCCCC2)NC(=O)[C@@H]2CSCN2C(=O)OC(C)(C)C)C2CCNCC2)cc1.

What is the InChIKey of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The InChIKey is OYAIGBIBSCJGJY-KEKPXRHTSA-N. The full InChI is InChI=1S/C33H52N4O5S2/c1-33(2,3)42-32(40)37-22-44-21-29(37)31(39)36-28(20-43-19-24-8-6-5-7-9-24)30(38)35-27(25-14-16-34-17-15-25)18-23-10-12-26(41-4)13-11-23/h10-13,24-25,27-29,34H,5-9,14-22H2,1-4H3,(H,35,38)(H,36,39)/t27?,28-,29-/m0/s1.

What are the key properties of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 648.94 g/mol, XLogP of 4.83, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 21352156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).