2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C39H43N5O6S — CID 66860352

About 2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 66860352) has the molecular formula C39H43N5O6S and a molecular weight of 709.87 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
• PubChem CID: 66860352
• Molecular Formula: C39H43N5O6S
• Molecular Weight: 709.87 g/mol
• Exact Mass: 709.29
• IUPAC Name: 2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
• SMILES: CN(CCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)S(=O)(=O)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C39H43N5O6S/c1-43(22-23-44-21-20-30(26-44)39(38(40)48,28-8-4-2-5-9-28)29-10-6-3-7-11-29)51(49,50)31-14-12-27(13-15-31)24-41-25-35(46)32-16-18-34(45)37-33(32)17-19-36(47)42-37/h2-19,30,35,41,45-46H,20-26H2,1H3,(H2,40,48)(H,42,47)/t30-,35+/m1/s1
• InChIKey: SZTHZUMARZQJJO-BIMVPBQRSA-N
• XLogP: 3.47
• TPSA: 169.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.87
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The IUPAC name of 2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 66860352) is 2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

What is the SMILES notation for 2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The canonical SMILES for 2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is CN(CCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)S(=O)(=O)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

What is the InChIKey of 2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The InChIKey is SZTHZUMARZQJJO-BIMVPBQRSA-N. The full InChI is InChI=1S/C39H43N5O6S/c1-43(22-23-44-21-20-30(26-44)39(38(40)48,28-8-4-2-5-9-28)29-10-6-3-7-11-29)51(49,50)31-14-12-27(13-15-31)24-41-25-35(46)32-16-18-34(45)37-33(32)17-19-36(47)42-37/h2-19,30,35,41,45-46H,20-26H2,1H3,(H2,40,48)(H,42,47)/t30-,35+/m1/s1.

What are the key properties of 2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 709.87 g/mol, XLogP of 3.47, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 66860352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).