2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid

C33H36Cl2N6O6S — CID 22897322

About 2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid

2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid (PubChem CID 22897322) has the molecular formula C33H36Cl2N6O6S and a molecular weight of 715.66 g/mol. Its IUPAC name is 2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid
• PubChem CID: 22897322
• Molecular Formula: C33H36Cl2N6O6S
• Molecular Weight: 715.66 g/mol
• Exact Mass: 714.18
• IUPAC Name: 2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid
• SMILES: Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCC4CCN(CC(=O)O)CC4)c3Cl)c2n1
• InChI: InChI=1S/C33H36Cl2N6O6S/c1-21-16-27(40-15-11-36-20-40)23-4-2-6-28(32(23)38-21)47-19-24-25(34)7-8-29(31(24)35)48(45,46)41-12-3-5-26(41)33(44)37-17-22-9-13-39(14-10-22)18-30(42)43/h2,4,6-8,11,15-16,20,22,26H,3,5,9-10,12-14,17-19H2,1H3,(H,37,44)(H,42,43)/t26-/m0/s1
• InChIKey: JBSVGRXJLPXDQQ-SANMLTNESA-N
• XLogP: 4.68
• TPSA: 146.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.66
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid (CID 22897322) is 2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid is Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCC4CCN(CC(=O)O)CC4)c3Cl)c2n1.

What is the InChIKey of 2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid?

The InChIKey is JBSVGRXJLPXDQQ-SANMLTNESA-N. The full InChI is InChI=1S/C33H36Cl2N6O6S/c1-21-16-27(40-15-11-36-20-40)23-4-2-6-28(32(23)38-21)47-19-24-25(34)7-8-29(31(24)35)48(45,46)41-12-3-5-26(41)33(44)37-17-22-9-13-39(14-10-22)18-30(42)43/h2,4,6-8,11,15-16,20,22,26H,3,5,9-10,12-14,17-19H2,1H3,(H,37,44)(H,42,43)/t26-/m0/s1.

What are the key properties of 2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid?

2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid has a molecular weight of 715.66 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 22897322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).