(5S)-5-[[[6-[2-bromo-3-[(1S)-1-[[3-bromo-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C39H42Br2N6O5 — CID 142459660

About (5S)-5-[[[6-[2-bromo-3-[(1S)-1-[[3-bromo-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-bromo-3-[(1S)-1-[[3-bromo-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 142459660) has the molecular formula C39H42Br2N6O5 and a molecular weight of 834.61 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-bromo-3-[(1S)-1-[[3-bromo-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[2-bromo-3-[(1S)-1-[[3-bromo-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 142459660
• Molecular Formula: C39H42Br2N6O5
• Molecular Weight: 834.61 g/mol
• Exact Mass: 832.16
• IUPAC Name: (5S)-5-[[[6-[2-bromo-3-[(1S)-1-[[3-bromo-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC[C@@H]4CCC(=O)N4)cc3Br)c2Br)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C39H42Br2N6O5/c1-50-37-22(18-42-20-24-10-15-34(48)44-24)9-13-32(46-37)30-8-4-7-29(36(30)41)26-5-3-6-28-27(26)12-14-33(28)52-39-31(40)17-23(38(47-39)51-2)19-43-21-25-11-16-35(49)45-25/h3-9,13,17,24-25,33,42-43H,10-12,14-16,18-21H2,1-2H3,(H,44,48)(H,45,49)/t24-,25-,33-/m0/s1
• InChIKey: CCYQKHUJLKSZHE-TZNXZYKKSA-N
• XLogP: 6.16
• TPSA: 135.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.61
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-bromo-3-[(1S)-1-[[3-bromo-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[6-[2-bromo-3-[(1S)-1-[[3-bromo-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 142459660) is (5S)-5-[[[6-[2-bromo-3-[(1S)-1-[[3-bromo-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[6-[2-bromo-3-[(1S)-1-[[3-bromo-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[6-[2-bromo-3-[(1S)-1-[[3-bromo-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC[C@@H]4CCC(=O)N4)cc3Br)c2Br)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[6-[2-bromo-3-[(1S)-1-[[3-bromo-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is CCYQKHUJLKSZHE-TZNXZYKKSA-N. The full InChI is InChI=1S/C39H42Br2N6O5/c1-50-37-22(18-42-20-24-10-15-34(48)44-24)9-13-32(46-37)30-8-4-7-29(36(30)41)26-5-3-6-28-27(26)12-14-33(28)52-39-31(40)17-23(38(47-39)51-2)19-43-21-25-11-16-35(49)45-25/h3-9,13,17,24-25,33,42-43H,10-12,14-16,18-21H2,1-2H3,(H,44,48)(H,45,49)/t24-,25-,33-/m0/s1.

What are the key properties of (5S)-5-[[[6-[2-bromo-3-[(1S)-1-[[3-bromo-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[6-[2-bromo-3-[(1S)-1-[[3-bromo-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 834.61 g/mol, XLogP of 6.16, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[2-bromo-3-[(1S)-1-[[3-bromo-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 142459660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).