tert-butyl N-[N'-[3-[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C41H53Cl2N7O9S — CID 70238331

About tert-butyl N-[N'-[3-[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[3-[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 70238331) has the molecular formula C41H53Cl2N7O9S and a molecular weight of 890.89 g/mol. Its IUPAC name is tert-butyl N-[N'-[3-[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[3-[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 70238331
• Molecular Formula: C41H53Cl2N7O9S
• Molecular Weight: 890.89 g/mol
• Exact Mass: 889.30
• IUPAC Name: tert-butyl N-[N'-[3-[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NC4CCN(C(=O)CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC4)c3Cl)c2n1
• InChI: InChI=1S/C41H53Cl2N7O9S/c1-25-13-14-26-10-8-12-31(35(26)45-25)57-24-28-29(42)15-16-32(34(28)43)60(55,56)50-21-9-11-30(50)36(52)46-27-18-22-49(23-19-27)33(51)17-20-44-37(47-38(53)58-40(2,3)4)48-39(54)59-41(5,6)7/h8,10,12-16,27,30H,9,11,17-24H2,1-7H3,(H,46,52)(H2,44,47,48,53,54)/t30-/m0/s1
• InChIKey: PEMQMSFYJHHBGY-PMERELPUSA-N
• XLogP: 6.48
• TPSA: 197.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.89
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[3-[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[3-[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 70238331) is tert-butyl N-[N'-[3-[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[3-[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[3-[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NC4CCN(C(=O)CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC4)c3Cl)c2n1.

What is the InChIKey of tert-butyl N-[N'-[3-[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is PEMQMSFYJHHBGY-PMERELPUSA-N. The full InChI is InChI=1S/C41H53Cl2N7O9S/c1-25-13-14-26-10-8-12-31(35(26)45-25)57-24-28-29(42)15-16-32(34(28)43)60(55,56)50-21-9-11-30(50)36(52)46-27-18-22-49(23-19-27)33(51)17-20-44-37(47-38(53)58-40(2,3)4)48-39(54)59-41(5,6)7/h8,10,12-16,27,30H,9,11,17-24H2,1-7H3,(H,46,52)(H2,44,47,48,53,54)/t30-/m0/s1.

What are the key properties of tert-butyl N-[N'-[3-[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[3-[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 890.89 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[3-[4-[[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 70238331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).