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

C49H60N4O6 — CID 146998904

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

methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 146998904) has the molecular formula C49H60N4O6 and a molecular weight of 801.04 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]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-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]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 146998904
• Molecular Formula: C49H60N4O6
• Molecular Weight: 801.04 g/mol
• Exact Mass: 800.45
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-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)c4c3C3CCC3C4)cc2)C1)C(C)C
• InChI: InChI=1S/C49H60N4O6/c1-28(2)38(24-45(54)58-5)48(56)52-19-7-9-43(52)41-22-33(26-50-41)30-11-13-31(14-12-30)36-18-17-35(40-21-32-15-16-37(32)47(36)40)34-23-42(51-27-34)44-10-8-20-53(44)49(57)39(29(3)4)25-46(55)59-6/h11-14,17-18,26-29,32,37-39,43-44H,7-10,15-16,19-25H2,1-6H3/t32?,37?,38-,39-,43-,44-/m0/s1
• InChIKey: ARQQFSIGPNBPJE-QAMGYMDWSA-N
• XLogP: 8.43
• TPSA: 117.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.04
LogP ≤ 5	8.43
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-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-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]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 146998904) is methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-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]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-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]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-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)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]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is ARQQFSIGPNBPJE-QAMGYMDWSA-N. The full InChI is InChI=1S/C49H60N4O6/c1-28(2)38(24-45(54)58-5)48(56)52-19-7-9-43(52)41-22-33(26-50-41)30-11-13-31(14-12-30)36-18-17-35(40-21-32-15-16-37(32)47(36)40)34-23-42(51-27-34)44-10-8-20-53(44)49(57)39(29(3)4)25-46(55)59-6/h11-14,17-18,26-29,32,37-39,43-44H,7-10,15-16,19-25H2,1-6H3/t32?,37?,38-,39-,43-,44-/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]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 801.04 g/mol, XLogP of 8.43, 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]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 146998904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).