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

C32H48F2N4O4S — CID 69320607

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

tert-butyl 2-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 69320607) has the molecular formula C32H48F2N4O4S and a molecular weight of 622.82 g/mol. Its IUPAC name is tert-butyl 2-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
• PubChem CID: 69320607
• Molecular Formula: C32H48F2N4O4S
• Molecular Weight: 622.82 g/mol
• Exact Mass: 622.34
• IUPAC Name: tert-butyl 2-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C32H48F2N4O4S/c1-31(2,3)42-30(41)38-22-32(33,34)18-27(38)29(40)36-26(21-43-20-24-12-8-5-9-13-24)28(39)35-25-14-16-37(17-15-25)19-23-10-6-4-7-11-23/h4,6-7,10-11,24-27H,5,8-9,12-22H2,1-3H3,(H,35,39)(H,36,40)/t26-,27?/m0/s1
• InChIKey: WUZSPTHZLKGLFB-QBHOUYDASA-N
• XLogP: 5.21
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.82
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 69320607) is tert-butyl 2-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1.

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

The InChIKey is WUZSPTHZLKGLFB-QBHOUYDASA-N. The full InChI is InChI=1S/C32H48F2N4O4S/c1-31(2,3)42-30(41)38-22-32(33,34)18-27(38)29(40)36-26(21-43-20-24-12-8-5-9-13-24)28(39)35-25-14-16-37(17-15-25)19-23-10-6-4-7-11-23/h4,6-7,10-11,24-27H,5,8-9,12-22H2,1-3H3,(H,35,39)(H,36,40)/t26-,27?/m0/s1.

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

tert-butyl 2-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 622.82 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 69320607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).