methyl N-[(2S)-1-[(2S,4R)-2-[1-amino-5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H68N10O6 — CID 90054110

About methyl N-[(2S)-1-[(2S,4R)-2-[1-amino-5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-2-[1-amino-5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90054110) has the molecular formula C54H68N10O6 and a molecular weight of 953.20 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-2-[1-amino-5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4R)-2-[1-amino-5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90054110
• Molecular Formula: C54H68N10O6
• Molecular Weight: 953.20 g/mol
• Exact Mass: 952.53
• IUPAC Name: methyl N-[(2S)-1-[(2S,4R)-2-[1-amino-5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)n5N)cc4)c4c3C3CC(C)CC4N3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C54H68N10O6/c1-28(2)47(60-53(67)69-8)51(65)62-26-31(6)22-42(62)49-56-24-41(59-49)35-14-10-33(11-15-35)37-18-19-38(46-40-21-30(5)20-39(58-40)45(37)46)34-12-16-36(17-13-34)44-25-57-50(64(44)55)43-23-32(7)27-63(43)52(66)48(29(3)4)61-54(68)70-9/h10-19,24-25,28-32,39-40,42-43,47-48,58H,20-23,26-27,55H2,1-9H3,(H,56,59)(H,60,67)(H,61,68)/t30?,31-,32-,39?,40?,42+,43+,47+,48+/m1/s1
• InChIKey: CYMFAJITRJJHPD-SFNCIBEZSA-N
• XLogP: 8.68
• TPSA: 201.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.20
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[1-amino-5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[1-amino-5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90054110) is methyl N-[(2S)-1-[(2S,4R)-2-[1-amino-5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-2-[1-amino-5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-2-[1-amino-5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)n5N)cc4)c4c3C3CC(C)CC4N3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-2-[1-amino-5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CYMFAJITRJJHPD-SFNCIBEZSA-N. The full InChI is InChI=1S/C54H68N10O6/c1-28(2)47(60-53(67)69-8)51(65)62-26-31(6)22-42(62)49-56-24-41(59-49)35-14-10-33(11-15-35)37-18-19-38(46-40-21-30(5)20-39(58-40)45(37)46)34-12-16-36(17-13-34)44-25-57-50(64(44)55)43-23-32(7)27-63(43)52(66)48(29(3)4)61-54(68)70-9/h10-19,24-25,28-32,39-40,42-43,47-48,58H,20-23,26-27,55H2,1-9H3,(H,56,59)(H,60,67)(H,61,68)/t30?,31-,32-,39?,40?,42+,43+,47+,48+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4R)-2-[1-amino-5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4R)-2-[1-amino-5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 953.20 g/mol, XLogP of 8.68, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4R)-2-[1-amino-5-[4-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90054110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).