methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[7.1.1.02,7]undeca-2,4,6,8-tetraenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H56F4N8O6 — CID 144690012

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[7.1.1.02,7]undeca-2,4,6,8-tetraenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[7.1.1.02,7]undeca-2,4,6,8-tetraenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144690012) has the molecular formula C50H56F4N8O6 and a molecular weight of 941.04 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[7.1.1.02,7]undeca-2,4,6,8-tetraenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[7.1.1.02,7]undeca-2,4,6,8-tetraenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144690012
• Molecular Formula: C50H56F4N8O6
• Molecular Weight: 941.04 g/mol
• Exact Mass: 940.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[7.1.1.02,7]undeca-2,4,6,8-tetraenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c3C3CCC4C3)c3c2C=C2CC3C2)[nH]1)C(C)C
• InChI: InChI=1S/C50H56F4N8O6/c1-23(2)41(59-47(65)67-5)45(63)61-21-49(51,52)17-36(61)43-55-19-34(57-43)29-9-10-30(38-28-13-25(14-28)15-33(29)38)31-11-12-32(40-27-8-7-26(16-27)39(31)40)35-20-56-44(58-35)37-18-50(53,54)22-62(37)46(64)42(24(3)4)60-48(66)68-6/h9-12,15,19-20,23-24,26-28,36-37,41-42H,7-8,13-14,16-18,21-22H2,1-6H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t26?,27?,36-,37-,41-,42-/m0/s1
• InChIKey: OLNCJWFILSTPTQ-YEEVMKHWSA-N
• XLogP: 9.35
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.04
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[7.1.1.02,7]undeca-2,4,6,8-tetraenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[7.1.1.02,7]undeca-2,4,6,8-tetraenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144690012) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[7.1.1.02,7]undeca-2,4,6,8-tetraenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[7.1.1.02,7]undeca-2,4,6,8-tetraenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[7.1.1.02,7]undeca-2,4,6,8-tetraenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c3C3CCC4C3)c3c2C=C2CC3C2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[7.1.1.02,7]undeca-2,4,6,8-tetraenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OLNCJWFILSTPTQ-YEEVMKHWSA-N. The full InChI is InChI=1S/C50H56F4N8O6/c1-23(2)41(59-47(65)67-5)45(63)61-21-49(51,52)17-36(61)43-55-19-34(57-43)29-9-10-30(38-28-13-25(14-28)15-33(29)38)31-11-12-32(40-27-8-7-26(16-27)39(31)40)35-20-56-44(58-35)37-18-50(53,54)22-62(37)46(64)42(24(3)4)60-48(66)68-6/h9-12,15,19-20,23-24,26-28,36-37,41-42H,7-8,13-14,16-18,21-22H2,1-6H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t26?,27?,36-,37-,41-,42-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[7.1.1.02,7]undeca-2,4,6,8-tetraenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[7.1.1.02,7]undeca-2,4,6,8-tetraenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 941.04 g/mol, XLogP of 9.35, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[7.1.1.02,7]undeca-2,4,6,8-tetraenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144690012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).