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

C45H57FN8O6 — CID 90053599

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

methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90053599) has the molecular formula C45H57FN8O6 and a molecular weight of 825.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-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-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90053599
• Molecular Formula: C45H57FN8O6
• Molecular Weight: 825.00 g/mol
• Exact Mass: 824.44
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-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(-c2ccc(-c3ccc(C4=CNC([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)N4)cc3F)c3c2C2CCC3C2)[nH]1)C(C)C
• InChI: InChI=1S/C45H57FN8O6/c1-23(2)38(51-44(57)59-5)42(55)53-17-7-9-34(53)40-47-21-32(49-40)25-13-14-28(31(46)20-25)29-15-16-30(37-27-12-11-26(19-27)36(29)37)33-22-48-41(50-33)35-10-8-18-54(35)43(56)39(24(3)4)52-45(58)60-6/h13-16,20-24,26-27,34-35,38-40,47,49H,7-12,17-19H2,1-6H3,(H,48,50)(H,51,57)(H,52,58)/t26?,27?,34-,35-,38-,39-,40?/m0/s1
• InChIKey: YTDPBMPSCMLHLD-DQQIAXETSA-N
• XLogP: 6.48
• TPSA: 170.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.00
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-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-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90053599) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-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-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-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-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-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(-c2ccc(-c3ccc(C4=CNC([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)N4)cc3F)c3c2C2CCC3C2)[nH]1)C(C)C.

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

The InChIKey is YTDPBMPSCMLHLD-DQQIAXETSA-N. The full InChI is InChI=1S/C45H57FN8O6/c1-23(2)38(51-44(57)59-5)42(55)53-17-7-9-34(53)40-47-21-32(49-40)25-13-14-28(31(46)20-25)29-15-16-30(37-27-12-11-26(19-27)36(29)37)33-22-48-41(50-33)35-10-8-18-54(35)43(56)39(24(3)4)52-45(58)60-6/h13-16,20-24,26-27,34-35,38-40,47,49H,7-12,17-19H2,1-6H3,(H,48,50)(H,51,57)(H,52,58)/t26?,27?,34-,35-,38-,39-,40?/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 825.00 g/mol, XLogP of 6.48, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90053599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).