methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H48N10O6 — CID 123877098

About methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123877098) has the molecular formula C40H48N10O6 and a molecular weight of 764.89 g/mol. Its IUPAC name is methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123877098
• Molecular Formula: C40H48N10O6
• Molecular Weight: 764.89 g/mol
• Exact Mass: 764.38
• IUPAC Name: methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C2CCC2C1c1ncc(-c2ccc(-c3ncc(-c4cnc(C5C6CCC6N5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cn3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C40H48N10O6/c1-19(2)30(47-39(53)55-5)37(51)49-28-13-11-24(28)32(49)35-43-17-26(45-35)21-7-9-22(10-8-21)34-41-15-23(16-42-34)27-18-44-36(46-27)33-25-12-14-29(25)50(33)38(52)31(20(3)4)48-40(54)56-6/h7-10,15-20,24-25,28-33H,11-14H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)
• InChIKey: MQQVTPXVDIEERZ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.89
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123877098) is methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C2CCC2C1c1ncc(-c2ccc(-c3ncc(-c4cnc(C5C6CCC6N5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cn3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MQQVTPXVDIEERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N10O6/c1-19(2)30(47-39(53)55-5)37(51)49-28-13-11-24(28)32(49)35-43-17-26(45-35)21-7-9-22(10-8-21)34-41-15-23(16-42-34)27-18-44-36(46-27)33-25-12-14-29(25)50(33)38(52)31(20(3)4)48-40(54)56-6/h7-10,15-20,24-25,28-33H,11-14H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54).

What are the key properties of methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 764.89 g/mol, XLogP of 5.01, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123877098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).