methyl (3S)-3-[(3S)-3-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylhexanoate

C55H64N4O6 — CID 159189479

About methyl (3S)-3-[(3S)-3-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylhexanoate

methyl (3S)-3-[(3S)-3-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylhexanoate (PubChem CID 159189479) has the molecular formula C55H64N4O6 and a molecular weight of 877.14 g/mol. Its IUPAC name is methyl (3S)-3-[(3S)-3-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylhexanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(3S)-3-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylhexanoate
• PubChem CID: 159189479
• Molecular Formula: C55H64N4O6
• Molecular Weight: 877.14 g/mol
• Exact Mass: 876.48
• IUPAC Name: methyl (3S)-3-[(3S)-3-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylhexanoate
• SMILES: CCC(C)[C@H](CC(=O)OC)C(=O)N1C2CC2C[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)C5)cc4)c4c3C3CCC4C3)cc2C1
• InChI: InChI=1S/C55H64N4O6/c1-7-31(4)43(28-51(61)65-6)55(63)59-48-25-38(48)26-49(59)46-23-37-21-34(16-19-44(37)57-46)41-18-17-40(52-35-14-15-36(22-35)53(41)52)33-12-10-32(11-13-33)39-24-45(56-29-39)47-9-8-20-58(47)54(62)42(30(2)3)27-50(60)64-5/h10-13,16-19,21,29-31,35-36,38,42-43,47-49H,7-9,14-15,20,22-28H2,1-6H3/t31?,35?,36?,38?,42-,43-,47-,48?,49-/m0/s1
• InChIKey: BWFQPCFXESECSF-MFIUYOQQSA-N
• XLogP: 10.24
• TPSA: 117.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.14
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(3S)-3-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylhexanoate?

The IUPAC name of methyl (3S)-3-[(3S)-3-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylhexanoate (CID 159189479) is methyl (3S)-3-[(3S)-3-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylhexanoate.

What is the SMILES notation for methyl (3S)-3-[(3S)-3-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylhexanoate?

The canonical SMILES for methyl (3S)-3-[(3S)-3-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylhexanoate is CCC(C)[C@H](CC(=O)OC)C(=O)N1C2CC2C[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)C5)cc4)c4c3C3CCC4C3)cc2C1.

What is the InChIKey of methyl (3S)-3-[(3S)-3-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylhexanoate?

The InChIKey is BWFQPCFXESECSF-MFIUYOQQSA-N. The full InChI is InChI=1S/C55H64N4O6/c1-7-31(4)43(28-51(61)65-6)55(63)59-48-25-38(48)26-49(59)46-23-37-21-34(16-19-44(37)57-46)41-18-17-40(52-35-14-15-36(22-35)53(41)52)33-12-10-32(11-13-33)39-24-45(56-29-39)47-9-8-20-58(47)54(62)42(30(2)3)27-50(60)64-5/h10-13,16-19,21,29-31,35-36,38,42-43,47-49H,7-9,14-15,20,22-28H2,1-6H3/t31?,35?,36?,38?,42-,43-,47-,48?,49-/m0/s1.

What are the key properties of methyl (3S)-3-[(3S)-3-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylhexanoate?

methyl (3S)-3-[(3S)-3-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylhexanoate has a molecular weight of 877.14 g/mol, XLogP of 10.24, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(3S)-3-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylhexanoate is sourced from PubChem (CID 159189479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).