tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

C30H44N6O5S — CID 71221910

About tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 71221910) has the molecular formula C30H44N6O5S and a molecular weight of 600.79 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
• PubChem CID: 71221910
• Molecular Formula: C30H44N6O5S
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.31
• IUPAC Name: tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(C(CNS(C)(=O)=O)c4ccccn4)CC3)CC2)ccn1
• InChI: InChI=1S/C30H44N6O5S/c1-30(2,3)41-29(38)34-27-19-22(8-14-32-27)21-35-15-9-24(10-16-35)28(37)36-17-11-23(12-18-36)25(20-33-42(4,39)40)26-7-5-6-13-31-26/h5-8,13-14,19,23-25,33H,9-12,15-18,20-21H2,1-4H3,(H,32,34,38)
• InChIKey: KYXYRFSNNHHRCC-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (CID 71221910) is tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(C(CNS(C)(=O)=O)c4ccccn4)CC3)CC2)ccn1.

What is the InChIKey of tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The InChIKey is KYXYRFSNNHHRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O5S/c1-30(2,3)41-29(38)34-27-19-22(8-14-32-27)21-35-15-9-24(10-16-35)28(37)36-17-11-23(12-18-36)25(20-33-42(4,39)40)26-7-5-6-13-31-26/h5-8,13-14,19,23-25,33H,9-12,15-18,20-21H2,1-4H3,(H,32,34,38).

What are the key properties of tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 600.79 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 71221910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).