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

C53H64N4O6 — CID 147432486

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

methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate (PubChem CID 147432486) has the molecular formula C53H64N4O6 and a molecular weight of 853.12 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-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-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate
• PubChem CID: 147432486
• Molecular Formula: C53H64N4O6
• Molecular Weight: 853.12 g/mol
• Exact Mass: 852.48
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-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)c4c3C3(CCCC3)CC4)cc2)C1)C(C)C
• InChI: InChI=1S/C53H64N4O6/c1-31(2)42(25-48(58)62-7)51(60)56-29-33(5)21-46(56)44-23-37(27-54-44)35-11-13-36(14-12-35)40-16-15-39(41-17-20-53(50(40)41)18-9-10-19-53)38-24-45(55-28-38)47-22-34(6)30-57(47)52(61)43(32(3)4)26-49(59)63-8/h11-16,21-22,27-28,31-32,42-43,46-47H,9-10,17-20,23-26,29-30H2,1-8H3/t42-,43-,46-,47-/m0/s1
• InChIKey: DUPTYVWLCCUSIA-LETBCDTNSA-N
• XLogP: 9.47
• 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	853.12
LogP ≤ 5	9.47
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-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-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-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate (CID 147432486) is methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-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-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-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-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-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)c4c3C3(CCCC3)CC4)cc2)C1)C(C)C.

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

The InChIKey is DUPTYVWLCCUSIA-LETBCDTNSA-N. The full InChI is InChI=1S/C53H64N4O6/c1-31(2)42(25-48(58)62-7)51(60)56-29-33(5)21-46(56)44-23-37(27-54-44)35-11-13-36(14-12-35)40-16-15-39(41-17-20-53(50(40)41)18-9-10-19-53)38-24-45(55-28-38)47-22-34(6)30-57(47)52(61)43(32(3)4)26-49(59)63-8/h11-16,21-22,27-28,31-32,42-43,46-47H,9-10,17-20,23-26,29-30H2,1-8H3/t42-,43-,46-,47-/m0/s1.

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

methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate has a molecular weight of 853.12 g/mol, XLogP of 9.47, 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-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methyl-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 147432486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).