methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C56H66N4O6 — CID 159646773

About methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 159646773) has the molecular formula C56H66N4O6 and a molecular weight of 891.17 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 159646773
• Molecular Formula: C56H66N4O6
• Molecular Weight: 891.17 g/mol
• Exact Mass: 890.50
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-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]4CC6CC6N4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)c4c3CC3(CCCC3)C4)cc2)C1)C(C)C
• InChI: InChI=1S/C56H66N4O6/c1-32(2)42(27-52(61)65-5)54(63)59-21-9-10-49(59)47-24-39(31-57-47)34-11-13-35(14-12-34)40-16-17-41(45-30-56(29-44(40)45)19-7-8-20-56)36-15-18-46-37(22-36)23-48(58-46)51-26-38-25-50(38)60(51)55(64)43(33(3)4)28-53(62)66-6/h11-18,22,31-33,38,42-43,49-51H,7-10,19-21,23-30H2,1-6H3/t38?,42-,43-,49-,50?,51-/m0/s1
• InChIKey: ZGYIZEPIMDNYNJ-VBQCAPAOSA-N
• XLogP: 10.14
• TPSA: 117.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.17
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 159646773) is methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-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]4CC6CC6N4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)c4c3CC3(CCCC3)C4)cc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is ZGYIZEPIMDNYNJ-VBQCAPAOSA-N. The full InChI is InChI=1S/C56H66N4O6/c1-32(2)42(27-52(61)65-5)54(63)59-21-9-10-49(59)47-24-39(31-57-47)34-11-13-35(14-12-34)40-16-17-41(45-30-56(29-44(40)45)19-7-8-20-56)36-15-18-46-37(22-36)23-48(58-46)51-26-38-25-50(38)60(51)55(64)43(33(3)4)28-53(62)66-6/h11-18,22,31-33,38,42-43,49-51H,7-10,19-21,23-30H2,1-6H3/t38?,42-,43-,49-,50?,51-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 891.17 g/mol, XLogP of 10.14, 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-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 159646773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).