methyl (3S)-3-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C46H56N6O6 — CID 157263822

About methyl (3S)-3-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 157263822) has the molecular formula C46H56N6O6 and a molecular weight of 788.99 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 157263822
• Molecular Formula: C46H56N6O6
• Molecular Weight: 788.99 g/mol
• Exact Mass: 788.43
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(C#Cc2ccc(C#Cc3cnc([C@H]4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)c3c2C2CCC3CC2)C1)C(C)C
• InChI: InChI=1S/C46H56N6O6/c1-27(2)35(24-39(53)57-5)44(54)51-21-7-9-37(51)36-23-29(25-47-36)11-12-30-13-18-33(41-32-16-14-31(15-17-32)40(30)41)19-20-34-26-48-43(49-34)38-10-8-22-52(38)45(55)42(28(3)4)50-46(56)58-6/h13,18,25-28,31-32,35,37-38,42H,7-10,14-17,21-24H2,1-6H3,(H,48,49)(H,50,56)/t31?,32?,35-,37-,38+,42?/m0/s1
• InChIKey: AFSMNIVANVJIHG-IWXWTKMUSA-N
• XLogP: 6.51
• TPSA: 146.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.99
LogP ≤ 5	6.51
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-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 157263822) is methyl (3S)-3-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(C#Cc2ccc(C#Cc3cnc([C@H]4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)c3c2C2CCC3CC2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is AFSMNIVANVJIHG-IWXWTKMUSA-N. The full InChI is InChI=1S/C46H56N6O6/c1-27(2)35(24-39(53)57-5)44(54)51-21-7-9-37(51)36-23-29(25-47-36)11-12-30-13-18-33(41-32-16-14-31(15-17-32)40(30)41)19-20-34-26-48-43(49-34)38-10-8-22-52(38)45(55)42(28(3)4)50-46(56)58-6/h13,18,25-28,31-32,35,37-38,42H,7-10,14-17,21-24H2,1-6H3,(H,48,49)(H,50,56)/t31?,32?,35-,37-,38+,42?/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 788.99 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[4-[2-[6-[2-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 157263822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).