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

C55H66N4O6 — CID 158888204

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

methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 158888204) has the molecular formula C55H66N4O6 and a molecular weight of 879.15 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 158888204
• Molecular Formula: C55H66N4O6
• Molecular Weight: 879.15 g/mol
• Exact Mass: 878.50
• IUPAC Name: methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)cc3)c3c2CCC32CCCC2)C1)C(C)C
• InChI: InChI=1S/C55H66N4O6/c1-33(2)43(30-50(60)64-5)53(62)58-25-9-11-48(58)46-29-39(32-56-46)40-18-19-41(52-42(40)21-24-55(52)22-7-8-23-55)36-15-13-35(14-16-36)37-17-20-45-38(27-37)28-47(57-45)49-12-10-26-59(49)54(63)44(34(3)4)31-51(61)65-6/h13-20,27,32-34,43-44,48-49H,7-12,21-26,28-31H2,1-6H3/t43-,44-,48-,49-/m0/s1
• InChIKey: JDWVBYMXCCLGCM-HUEHTOEASA-N
• XLogP: 10.25
• TPSA: 117.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.15
LogP ≤ 5	10.25
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-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 158888204) is methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

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

The canonical SMILES for methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)cc3)c3c2CCC32CCCC2)C1)C(C)C.

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

The InChIKey is JDWVBYMXCCLGCM-HUEHTOEASA-N. The full InChI is InChI=1S/C55H66N4O6/c1-33(2)43(30-50(60)64-5)53(62)58-25-9-11-48(58)46-29-39(32-56-46)40-18-19-41(52-42(40)21-24-55(52)22-7-8-23-55)36-15-13-35(14-16-36)37-17-20-45-38(27-37)28-47(57-45)49-12-10-26-59(49)54(63)44(34(3)4)31-51(61)65-6/h13-20,27,32-34,43-44,48-49H,7-12,21-26,28-31H2,1-6H3/t43-,44-,48-,49-/m0/s1.

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

methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 879.15 g/mol, XLogP of 10.25, 13 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-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 158888204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).