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

C31H45FN4O5S2 — CID 59084292

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

tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 59084292) has the molecular formula C31H45FN4O5S2 and a molecular weight of 636.86 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 59084292
• Molecular Formula: C31H45FN4O5S2
• Molecular Weight: 636.86 g/mol
• Exact Mass: 636.28
• IUPAC Name: tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(C(=O)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C31H45FN4O5S2/c1-31(2,3)41-30(40)36-20-43-19-26(36)28(38)34-25(18-42-17-21-7-5-4-6-8-21)27(37)33-24-13-15-35(16-14-24)29(39)22-9-11-23(32)12-10-22/h9-12,21,24-26H,4-8,13-20H2,1-3H3,(H,33,37)(H,34,38)/t25-,26-/m0/s1
• InChIKey: AQHRKJNDKDJNGD-UIOOFZCWSA-N
• XLogP: 4.65
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.86
LogP ≤ 5	4.65
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-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 59084292) is tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]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-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(C(=O)c2ccc(F)cc2)CC1.

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

The InChIKey is AQHRKJNDKDJNGD-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H45FN4O5S2/c1-31(2,3)41-30(40)36-20-43-19-26(36)28(38)34-25(18-42-17-21-7-5-4-6-8-21)27(37)33-24-13-15-35(16-14-24)29(39)22-9-11-23(32)12-10-22/h9-12,21,24-26H,4-8,13-20H2,1-3H3,(H,33,37)(H,34,38)/t25-,26-/m0/s1.

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

tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 636.86 g/mol, XLogP of 4.65, 9 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-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 59084292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).