methyl N-[(2S)-1-[(2S)-2-[5-[2-[6-[6-[2-[(2S)-1-[(2R)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H62N8O4 — CID 144689879

About methyl N-[(2S)-1-[(2S)-2-[5-[2-[6-[6-[2-[(2S)-1-[(2R)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-[6-[6-[2-[(2S)-1-[(2R)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144689879) has the molecular formula C52H62N8O4 and a molecular weight of 863.12 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[6-[6-[2-[(2S)-1-[(2R)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-[6-[6-[2-[(2S)-1-[(2R)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144689879
• Molecular Formula: C52H62N8O4
• Molecular Weight: 863.12 g/mol
• Exact Mass: 862.49
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-[6-[6-[2-[(2S)-1-[(2R)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)C(C)C)[nH]4)c4c3C3CC5(C)CC4N35)c3c2C2CCC3C2)[nH]1)C(C)C
• InChI: InChI=1S/C52H62N8O4/c1-27(2)29(5)49(61)58-20-8-11-39(58)48-54-26-37(56-48)36-19-18-35(44-40-23-52(6)24-41(45(36)44)60(40)52)34-17-15-30(42-31-12-13-32(22-31)43(34)42)14-16-33-25-53-47(55-33)38-10-9-21-59(38)50(62)46(28(3)4)57-51(63)64-7/h15,17-19,25-29,31-32,38-41,46H,8-13,20-24H2,1-7H3,(H,53,55)(H,54,56)(H,57,63)/t29-,31?,32?,38+,39+,40?,41?,46+,52?/m1/s1
• InChIKey: FFWYDEPGCRKRFJ-QHCDODCESA-N
• XLogP: 9.19
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.12
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[6-[6-[2-[(2S)-1-[(2R)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[6-[6-[2-[(2S)-1-[(2R)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144689879) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[6-[6-[2-[(2S)-1-[(2R)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[2-[6-[6-[2-[(2S)-1-[(2R)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-[6-[6-[2-[(2S)-1-[(2R)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)C(C)C)[nH]4)c4c3C3CC5(C)CC4N35)c3c2C2CCC3C2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-[6-[6-[2-[(2S)-1-[(2R)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FFWYDEPGCRKRFJ-QHCDODCESA-N. The full InChI is InChI=1S/C52H62N8O4/c1-27(2)29(5)49(61)58-20-8-11-39(58)48-54-26-37(56-48)36-19-18-35(44-40-23-52(6)24-41(45(36)44)60(40)52)34-17-15-30(42-31-12-13-32(22-31)43(34)42)14-16-33-25-53-47(55-33)38-10-9-21-59(38)50(62)46(28(3)4)57-51(63)64-7/h15,17-19,25-29,31-32,38-41,46H,8-13,20-24H2,1-7H3,(H,53,55)(H,54,56)(H,57,63)/t29-,31?,32?,38+,39+,40?,41?,46+,52?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-[6-[6-[2-[(2S)-1-[(2R)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[2-[6-[6-[2-[(2S)-1-[(2R)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 863.12 g/mol, XLogP of 9.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-[6-[6-[2-[(2S)-1-[(2R)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trien-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144689879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).