(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C54H61F6N6O9PS2 — CID 139540358

About (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 139540358) has the molecular formula C54H61F6N6O9PS2 and a molecular weight of 1147.21 g/mol. Its IUPAC name is (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 139540358
• Molecular Formula: C54H61F6N6O9PS2
• Molecular Weight: 1147.21 g/mol
• Exact Mass: 1146.36
• IUPAC Name: (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC(F)(F)F)[C@H]3Cc2cccc(CCS(=O)(=O)c3ccc([C@H](CO)NC(=O)c4cnc5c(c4)CN(P[C@H]4CC[C@@H](C(F)(F)F)CO4)[C@H]5C(C)C)cc3)c2)cc1
• InChI: InChI=1S/C54H61F6N6O9PS2/c1-4-77(71,72)42-13-8-35(9-14-42)44(28-67)63-51(69)37-22-39-26-65(31-53(55,56)57)46(48(39)61-24-37)21-34-7-5-6-33(20-34)18-19-78(73,74)43-15-10-36(11-16-43)45(29-68)64-52(70)38-23-40-27-66(50(32(2)3)49(40)62-25-38)76-47-17-12-41(30-75-47)54(58,59)60/h5-11,13-16,20,22-25,32,41,44-47,50,67-68,76H,4,12,17-19,21,26-31H2,1-3H3,(H,63,69)(H,64,70)/t41-,44+,45+,46+,47+,50+/m1/s1
• InChIKey: YJXUJZCBGUMDPG-YCQVSBOUSA-N
• XLogP: 8.30
• TPSA: 208.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.21
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The IUPAC name of (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 139540358) is (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

What is the SMILES notation for (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC(F)(F)F)[C@H]3Cc2cccc(CCS(=O)(=O)c3ccc([C@H](CO)NC(=O)c4cnc5c(c4)CN(P[C@H]4CC[C@@H](C(F)(F)F)CO4)[C@H]5C(C)C)cc3)c2)cc1.

What is the InChIKey of (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The InChIKey is YJXUJZCBGUMDPG-YCQVSBOUSA-N. The full InChI is InChI=1S/C54H61F6N6O9PS2/c1-4-77(71,72)42-13-8-35(9-14-42)44(28-67)63-51(69)37-22-39-26-65(31-53(55,56)57)46(48(39)61-24-37)21-34-7-5-6-33(20-34)18-19-78(73,74)43-15-10-36(11-16-43)45(29-68)64-52(70)38-23-40-27-66(50(32(2)3)49(40)62-25-38)76-47-17-12-41(30-75-47)54(58,59)60/h5-11,13-16,20,22-25,32,41,44-47,50,67-68,76H,4,12,17-19,21,26-31H2,1-3H3,(H,63,69)(H,64,70)/t41-,44+,45+,46+,47+,50+/m1/s1.

What are the key properties of (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 1147.21 g/mol, XLogP of 8.30, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 139540358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).