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

C53H62N4O6 — CID 146864404

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

methyl (3S)-3-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 146864404) has the molecular formula C53H62N4O6 and a molecular weight of 851.10 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 146864404
• Molecular Formula: C53H62N4O6
• Molecular Weight: 851.10 g/mol
• Exact Mass: 850.47
• IUPAC Name: methyl (3S)-3-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]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)c3c2C2CCC3C2)C1)C(C)C
• InChI: InChI=1S/C53H62N4O6/c1-30(2)41(27-48(58)62-5)52(60)56-21-7-9-46(56)44-26-38(29-54-44)40-19-18-39(50-35-15-16-36(24-35)51(40)50)33-13-11-32(12-14-33)34-17-20-43-37(23-34)25-45(55-43)47-10-8-22-57(47)53(61)42(31(3)4)28-49(59)63-6/h11-14,17-20,23,29-31,35-36,41-42,46-47H,7-10,15-16,21-22,24-28H2,1-6H3/t35?,36?,41-,42-,46-,47-/m0/s1
• InChIKey: SLOMTLJJRFWIHY-YGPRTRMGSA-N
• XLogP: 9.85
• TPSA: 117.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.10
LogP ≤ 5	9.85
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-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 146864404) is methyl (3S)-3-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

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

The canonical SMILES for methyl (3S)-3-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]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)c3c2C2CCC3C2)C1)C(C)C.

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

The InChIKey is SLOMTLJJRFWIHY-YGPRTRMGSA-N. The full InChI is InChI=1S/C53H62N4O6/c1-30(2)41(27-48(58)62-5)52(60)56-21-7-9-46(56)44-26-38(29-54-44)40-19-18-39(50-35-15-16-36(24-35)51(40)50)33-13-11-32(12-14-33)34-17-20-43-37(23-34)25-45(55-43)47-10-8-22-57(47)53(61)42(31(3)4)28-49(59)63-6/h11-14,17-20,23,29-31,35-36,41-42,46-47H,7-10,15-16,21-22,24-28H2,1-6H3/t35?,36?,41-,42-,46-,47-/m0/s1.

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

methyl (3S)-3-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 851.10 g/mol, XLogP of 9.85, 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-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 146864404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).