tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C33H51N3O8S — CID 70109257

About tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 70109257) has the molecular formula C33H51N3O8S and a molecular weight of 649.85 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 70109257
• Molecular Formula: C33H51N3O8S
• Molecular Weight: 649.85 g/mol
• Exact Mass: 649.34
• IUPAC Name: tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)CC(CS(=O)(=O)c1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C33H51N3O8S/c1-32(2,3)43-29(38)21-26(23-45(41,42)27-12-8-7-9-13-27)34-30(39)25-11-10-18-36(22-25)28(37)15-14-24-16-19-35(20-17-24)31(40)44-33(4,5)6/h7-9,12-13,24-26H,10-11,14-23H2,1-6H3,(H,34,39)/t25-,26?/m1/s1
• InChIKey: CLVVUMUKXLWVHH-DCWQJPKNSA-N
• XLogP: 4.34
• TPSA: 139.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.85
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 70109257) is tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)CC(CS(=O)(=O)c1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1.

What is the InChIKey of tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is CLVVUMUKXLWVHH-DCWQJPKNSA-N. The full InChI is InChI=1S/C33H51N3O8S/c1-32(2,3)43-29(38)21-26(23-45(41,42)27-12-8-7-9-13-27)34-30(39)25-11-10-18-36(22-25)28(37)15-14-24-16-19-35(20-17-24)31(40)44-33(4,5)6/h7-9,12-13,24-26H,10-11,14-23H2,1-6H3,(H,34,39)/t25-,26?/m1/s1.

What are the key properties of tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 649.85 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 70109257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).