methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C48H57N7O5 — CID 90385520

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 90385520) has the molecular formula C48H57N7O5 and a molecular weight of 812.03 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 90385520
• Molecular Formula: C48H57N7O5
• Molecular Weight: 812.03 g/mol
• Exact Mass: 811.44
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CC(C)C)[nH]4)c4c3C3CCC4C3=O)c3c2C2CCC3C2)[nH]1)C(C)C
• InChI: InChI=1S/C48H57N7O5/c1-24(2)20-38(56)54-18-6-8-36(54)45-49-23-35(52-45)31-15-13-29(41-32-16-17-33(42(31)41)44(32)57)28-12-14-30(40-27-11-10-26(21-27)39(28)40)34-22-50-46(51-34)37-9-7-19-55(37)47(58)43(25(3)4)53-48(59)60-5/h12-15,22-27,32-33,36-37,43H,6-11,16-21H2,1-5H3,(H,49,52)(H,50,51)(H,53,59)/t26?,27?,32?,33?,36-,37-,43-/m0/s1
• InChIKey: IOQIMLGFAFOUKK-MLLALSBMSA-N
• XLogP: 8.80
• TPSA: 153.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.03
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 90385520) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CC(C)C)[nH]4)c4c3C3CCC4C3=O)c3c2C2CCC3C2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is IOQIMLGFAFOUKK-MLLALSBMSA-N. The full InChI is InChI=1S/C48H57N7O5/c1-24(2)20-38(56)54-18-6-8-36(54)45-49-23-35(52-45)31-15-13-29(41-32-16-17-33(42(31)41)44(32)57)28-12-14-30(40-27-11-10-26(21-27)39(28)40)34-22-50-46(51-34)37-9-7-19-55(37)47(58)43(25(3)4)53-48(59)60-5/h12-15,22-27,32-33,36-37,43H,6-11,16-21H2,1-5H3,(H,49,52)(H,50,51)(H,53,59)/t26?,27?,32?,33?,36-,37-,43-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 812.03 g/mol, XLogP of 8.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90385520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).