methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate

C56H68N4O6 — CID 159132802

About methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate

methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate (PubChem CID 159132802) has the molecular formula C56H68N4O6 and a molecular weight of 893.18 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate
• PubChem CID: 159132802
• Molecular Formula: C56H68N4O6
• Molecular Weight: 893.18 g/mol
• Exact Mass: 892.51
• IUPAC Name: methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate
• SMILES: CCC(C)[C@H](CC(=O)OC)C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)C5)cc4)c4c3CC3(CCCC3)C4)cc2C1
• InChI: InChI=1S/C56H68N4O6/c1-7-35(4)44(30-53(62)66-6)55(64)60-25-11-13-51(60)49-27-39-26-38(18-21-47(39)58-49)42-20-19-41(45-31-56(32-46(42)45)22-8-9-23-56)37-16-14-36(15-17-37)40-28-48(57-33-40)50-12-10-24-59(50)54(63)43(34(2)3)29-52(61)65-5/h14-21,26,33-35,43-44,50-51H,7-13,22-25,27-32H2,1-6H3/t35?,43-,44-,50-,51-/m0/s1
• InChIKey: KHCONQZYQWHQQA-LMQNFCFLSA-N
• XLogP: 10.54
• TPSA: 117.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.18
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate (CID 159132802) is methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate is CCC(C)[C@H](CC(=O)OC)C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)C5)cc4)c4c3CC3(CCCC3)C4)cc2C1.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate?

The InChIKey is KHCONQZYQWHQQA-LMQNFCFLSA-N. The full InChI is InChI=1S/C56H68N4O6/c1-7-35(4)44(30-53(62)66-6)55(64)60-25-11-13-51(60)49-27-39-26-38(18-21-47(39)58-49)42-20-19-41(45-31-56(32-46(42)45)22-8-9-23-56)37-16-14-36(15-17-37)40-28-48(57-33-40)50-12-10-24-59(50)54(63)43(34(2)3)29-52(61)65-5/h14-21,26,33-35,43-44,50-51H,7-13,22-25,27-32H2,1-6H3/t35?,43-,44-,50-,51-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate?

methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate has a molecular weight of 893.18 g/mol, XLogP of 10.54, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate is sourced from PubChem (CID 159132802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).