methyl (3S)-3-[2-[4-[2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C45H54N6O6 — CID 161307844

About methyl (3S)-3-[2-[4-[2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[2-[4-[2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 161307844) has the molecular formula C45H54N6O6 and a molecular weight of 774.96 g/mol. Its IUPAC name is methyl (3S)-3-[2-[4-[2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[2-[4-[2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 161307844
• Molecular Formula: C45H54N6O6
• Molecular Weight: 774.96 g/mol
• Exact Mass: 774.41
• IUPAC Name: methyl (3S)-3-[2-[4-[2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCCC1C1=NC=C(C#Cc2ccc(C#Cc3cnc([C@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)c3c2C2CCC3C2)C1)C(C)C
• InChI: InChI=1S/C45H54N6O6/c1-26(2)34(23-38(52)56-5)43(53)50-19-7-9-36(50)35-21-28(24-46-35)11-12-29-13-14-30(40-32-16-15-31(22-32)39(29)40)17-18-33-25-47-42(48-33)37-10-8-20-51(37)44(54)41(27(3)4)49-45(55)57-6/h13-14,24-27,31-32,34,36-37,41H,7-10,15-16,19-23H2,1-6H3,(H,47,48)(H,49,55)/t31?,32?,34-,36?,37+,41-/m0/s1
• InChIKey: TYMIXWFHOKALJV-TYCDHHHLSA-N
• XLogP: 6.12
• TPSA: 146.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.96
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[2-[4-[2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[2-[4-[2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 161307844) is methyl (3S)-3-[2-[4-[2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[2-[4-[2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[2-[4-[2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCCC1C1=NC=C(C#Cc2ccc(C#Cc3cnc([C@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)c3c2C2CCC3C2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[2-[4-[2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is TYMIXWFHOKALJV-TYCDHHHLSA-N. The full InChI is InChI=1S/C45H54N6O6/c1-26(2)34(23-38(52)56-5)43(53)50-19-7-9-36(50)35-21-28(24-46-35)11-12-29-13-14-30(40-32-16-15-31(22-32)39(29)40)17-18-33-25-47-42(48-33)37-10-8-20-51(37)44(54)41(27(3)4)49-45(55)57-6/h13-14,24-27,31-32,34,36-37,41H,7-10,15-16,19-23H2,1-6H3,(H,47,48)(H,49,55)/t31?,32?,34-,36?,37+,41-/m0/s1.

What are the key properties of methyl (3S)-3-[2-[4-[2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[2-[4-[2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 774.96 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[2-[4-[2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 161307844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).