methyl (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-methoxy-4-oxobutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate

C55H68N4O6 — CID 148684625

About methyl (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-methoxy-4-oxobutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate

methyl (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-methoxy-4-oxobutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 148684625) has the molecular formula C55H68N4O6 and a molecular weight of 881.17 g/mol. Its IUPAC name is methyl (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-methoxy-4-oxobutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-methoxy-4-oxobutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate
• PubChem CID: 148684625
• Molecular Formula: C55H68N4O6
• Molecular Weight: 881.17 g/mol
• Exact Mass: 880.51
• IUPAC Name: methyl (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-methoxy-4-oxobutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate
• 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)C5CCCCC5)C4)c4c3C3CCC4C3)cc2)C1)C1CCCCC1
• InChI: InChI=1S/C55H68N4O6/c1-64-50(60)30-44(35-11-5-3-6-12-35)54(62)58-25-9-15-48(58)46-28-40(32-56-46)34-17-19-37(20-18-34)42-23-24-43(53-39-22-21-38(27-39)52(42)53)41-29-47(57-33-41)49-16-10-26-59(49)55(63)45(31-51(61)65-2)36-13-7-4-8-14-36/h17-20,23-24,32-33,35-36,38-39,44-45,48-49H,3-16,21-22,25-31H2,1-2H3/t38?,39?,44-,45-,48-,49-/m0/s1
• InChIKey: NSHBVWRAZHKFAV-KPSCUHROSA-N
• XLogP: 10.59
• TPSA: 117.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.17
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-methoxy-4-oxobutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate?

The IUPAC name of methyl (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-methoxy-4-oxobutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate (CID 148684625) is methyl (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-methoxy-4-oxobutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate.

What is the SMILES notation for methyl (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-methoxy-4-oxobutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate?

The canonical SMILES for methyl (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-methoxy-4-oxobutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate 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)C5CCCCC5)C4)c4c3C3CCC4C3)cc2)C1)C1CCCCC1.

What is the InChIKey of methyl (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-methoxy-4-oxobutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate?

The InChIKey is NSHBVWRAZHKFAV-KPSCUHROSA-N. The full InChI is InChI=1S/C55H68N4O6/c1-64-50(60)30-44(35-11-5-3-6-12-35)54(62)58-25-9-15-48(58)46-28-40(32-56-46)34-17-19-37(20-18-34)42-23-24-43(53-39-22-21-38(27-39)52(42)53)41-29-47(57-33-41)49-16-10-26-59(49)55(63)45(31-51(61)65-2)36-13-7-4-8-14-36/h17-20,23-24,32-33,35-36,38-39,44-45,48-49H,3-16,21-22,25-31H2,1-2H3/t38?,39?,44-,45-,48-,49-/m0/s1.

What are the key properties of methyl (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-methoxy-4-oxobutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate?

methyl (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-methoxy-4-oxobutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 881.17 g/mol, XLogP of 10.59, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-methoxy-4-oxobutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 148684625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).