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

C35H54N4O6S2 — CID 59084224

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

tert-butyl (4R)-4-[[(2R)-1-[2-acetyloxyethyl-(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 59084224) has the molecular formula C35H54N4O6S2 and a molecular weight of 690.97 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(2R)-1-[2-acetyloxyethyl-(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[[(2R)-1-[2-acetyloxyethyl-(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 59084224
• Molecular Formula: C35H54N4O6S2
• Molecular Weight: 690.97 g/mol
• Exact Mass: 690.35
• IUPAC Name: tert-butyl (4R)-4-[[(2R)-1-[2-acetyloxyethyl-(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• SMILES: CC(=O)OCCN(C(=O)[C@H](CSCC1CCCCC1)NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C35H54N4O6S2/c1-26(40)44-20-19-38(29-15-17-37(18-16-29)21-27-11-7-5-8-12-27)33(42)30(23-46-22-28-13-9-6-10-14-28)36-32(41)31-24-47-25-39(31)34(43)45-35(2,3)4/h5,7-8,11-12,28-31H,6,9-10,13-25H2,1-4H3,(H,36,41)/t30-,31-/m0/s1
• InChIKey: YXYGFPHIRYVERD-CONSDPRKSA-N
• XLogP: 5.15
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.97
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4R)-4-[[(2R)-1-[2-acetyloxyethyl-(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 59084224) is tert-butyl (4R)-4-[[(2R)-1-[2-acetyloxyethyl-(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

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

The canonical SMILES for tert-butyl (4R)-4-[[(2R)-1-[2-acetyloxyethyl-(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is CC(=O)OCCN(C(=O)[C@H](CSCC1CCCCC1)NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C1CCN(Cc2ccccc2)CC1.

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

The InChIKey is YXYGFPHIRYVERD-CONSDPRKSA-N. The full InChI is InChI=1S/C35H54N4O6S2/c1-26(40)44-20-19-38(29-15-17-37(18-16-29)21-27-11-7-5-8-12-27)33(42)30(23-46-22-28-13-9-6-10-14-28)36-32(41)31-24-47-25-39(31)34(43)45-35(2,3)4/h5,7-8,11-12,28-31H,6,9-10,13-25H2,1-4H3,(H,36,41)/t30-,31-/m0/s1.

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

tert-butyl (4R)-4-[[(2R)-1-[2-acetyloxyethyl-(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 690.97 g/mol, XLogP of 5.15, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[[(2R)-1-[2-acetyloxyethyl-(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 59084224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).