methyl (3S)-3-[(2S)-2-[4-[7-[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]-2,3-dihydro-1H-inden-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C52H64N4O6 — CID 158029044

About methyl (3S)-3-[(2S)-2-[4-[7-[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]-2,3-dihydro-1H-inden-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[7-[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]-2,3-dihydro-1H-inden-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 158029044) has the molecular formula C52H64N4O6 and a molecular weight of 841.11 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[7-[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]-2,3-dihydro-1H-inden-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[7-[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]-2,3-dihydro-1H-inden-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 158029044
• Molecular Formula: C52H64N4O6
• Molecular Weight: 841.11 g/mol
• Exact Mass: 840.48
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[7-[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]-2,3-dihydro-1H-inden-4-yl]-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(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](CC(=O)OC)C(C)C)C4)c4c3C3CCC4C3)c3c2CCC3)C1)C(C)C
• InChI: InChI=1S/C52H64N4O6/c1-29(2)41(25-47(57)61-5)51(59)55-20-8-12-45(55)43-23-33(27-53-43)35-16-18-39(38-11-7-10-37(35)38)40-19-17-36(49-31-14-15-32(22-31)50(40)49)34-24-44(54-28-34)46-13-9-21-56(46)52(60)42(30(3)4)26-48(58)62-6/h16-19,27-32,41-42,45-46H,7-15,20-26H2,1-6H3/t31?,32?,41-,42-,45-,46-/m0/s1
• InChIKey: ZHMIWZKXJUVZHP-JIARFEOQSA-N
• XLogP: 9.23
• TPSA: 117.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.11
LogP ≤ 5	9.23
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-[7-[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]-2,3-dihydro-1H-inden-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[7-[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]-2,3-dihydro-1H-inden-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 158029044) is methyl (3S)-3-[(2S)-2-[4-[7-[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]-2,3-dihydro-1H-inden-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[7-[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]-2,3-dihydro-1H-inden-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[7-[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]-2,3-dihydro-1H-inden-4-yl]-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(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](CC(=O)OC)C(C)C)C4)c4c3C3CCC4C3)c3c2CCC3)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[7-[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]-2,3-dihydro-1H-inden-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is ZHMIWZKXJUVZHP-JIARFEOQSA-N. The full InChI is InChI=1S/C52H64N4O6/c1-29(2)41(25-47(57)61-5)51(59)55-20-8-12-45(55)43-23-33(27-53-43)35-16-18-39(38-11-7-10-37(35)38)40-19-17-36(49-31-14-15-32(22-31)50(40)49)34-24-44(54-28-34)46-13-9-21-56(46)52(60)42(30(3)4)26-48(58)62-6/h16-19,27-32,41-42,45-46H,7-15,20-26H2,1-6H3/t31?,32?,41-,42-,45-,46-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[7-[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]-2,3-dihydro-1H-inden-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[7-[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]-2,3-dihydro-1H-inden-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 841.11 g/mol, XLogP of 9.23, 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-[7-[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]-2,3-dihydro-1H-inden-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 158029044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).