methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate

C51H60N4O6 — CID 149225265

About methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate (PubChem CID 149225265) has the molecular formula C51H60N4O6 and a molecular weight of 825.06 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate
• PubChem CID: 149225265
• Molecular Formula: C51H60N4O6
• Molecular Weight: 825.06 g/mol
• Exact Mass: 824.45
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CC(C)=C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C=C(C)CN5C(=O)[C@@H](CC(=O)OC)C(C)C)C4)c4c3C3CCC3C4)cc2)C1)C(C)C
• InChI: InChI=1S/C51H60N4O6/c1-28(2)40(22-47(56)60-7)50(58)54-26-30(5)17-45(54)43-20-35(24-52-43)32-9-11-33(12-10-32)38-16-15-37(42-19-34-13-14-39(34)49(38)42)36-21-44(53-25-36)46-18-31(6)27-55(46)51(59)41(29(3)4)23-48(57)61-8/h9-12,15-18,24-25,28-29,34,39-41,45-46H,13-14,19-23,26-27H2,1-8H3/t34?,39?,40-,41-,45-,46-/m0/s1
• InChIKey: XJFUPCDJQOSMHP-YVODBQBGSA-N
• XLogP: 8.76
• TPSA: 117.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.06
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate (CID 149225265) is methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CC(C)=C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C=C(C)CN5C(=O)[C@@H](CC(=O)OC)C(C)C)C4)c4c3C3CCC3C4)cc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate?

The InChIKey is XJFUPCDJQOSMHP-YVODBQBGSA-N. The full InChI is InChI=1S/C51H60N4O6/c1-28(2)40(22-47(56)60-7)50(58)54-26-30(5)17-45(54)43-20-35(24-52-43)32-9-11-33(12-10-32)38-16-15-37(42-19-34-13-14-39(34)49(38)42)36-21-44(53-25-36)46-18-31(6)27-55(46)51(59)41(29(3)4)23-48(57)61-8/h9-12,15-18,24-25,28-29,34,39-41,45-46H,13-14,19-23,26-27H2,1-8H3/t34?,39?,40-,41-,45-,46-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate has a molecular weight of 825.06 g/mol, XLogP of 8.76, 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-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 149225265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).