methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate

C54H65N5O6 — CID 159968644

About methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate

methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate (PubChem CID 159968644) has the molecular formula C54H65N5O6 and a molecular weight of 880.14 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate
• PubChem CID: 159968644
• Molecular Formula: C54H65N5O6
• Molecular Weight: 880.14 g/mol
• Exact Mass: 879.49
• IUPAC Name: methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)c4c3C3CCC4N3C)cc2C1
• InChI: InChI=1S/C54H65N5O6/c1-8-32(4)41(29-50(61)65-7)54(63)59-24-10-12-46(59)44-26-36-25-35(17-20-42(36)56-44)39-19-18-38(51-47-21-22-48(52(39)51)57(47)5)34-15-13-33(14-16-34)37-27-43(55-30-37)45-11-9-23-58(45)53(62)40(31(2)3)28-49(60)64-6/h13-20,25,30-32,40-41,45-48H,8-12,21-24,26-29H2,1-7H3/t32?,40-,41-,45-,46-,47?,48?/m0/s1
• InChIKey: LNZTVUVHMWZCMT-AAOCLAKKSA-N
• XLogP: 9.70
• TPSA: 121.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.14
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate (CID 159968644) is methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-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)c4c3C3CCC4N3C)cc2C1.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate?

The InChIKey is LNZTVUVHMWZCMT-AAOCLAKKSA-N. The full InChI is InChI=1S/C54H65N5O6/c1-8-32(4)41(29-50(61)65-7)54(63)59-24-10-12-46(59)44-26-36-25-35(17-20-42(36)56-44)39-19-18-38(51-47-21-22-48(52(39)51)57(47)5)34-15-13-33(14-16-34)37-27-43(55-30-37)45-11-9-23-58(45)53(62)40(31(2)3)28-49(60)64-6/h13-20,25,30-32,40-41,45-48H,8-12,21-24,26-29H2,1-7H3/t32?,40-,41-,45-,46-,47?,48?/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate?

methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate has a molecular weight of 880.14 g/mol, XLogP of 9.70, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate is sourced from PubChem (CID 159968644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).