methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[4.1.0]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H56N8O6 — CID 144773604

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[4.1.0]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[4.1.0]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144773604) has the molecular formula C44H56N8O6 and a molecular weight of 792.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[4.1.0]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[4.1.0]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144773604
• Molecular Formula: C44H56N8O6
• Molecular Weight: 792.98 g/mol
• Exact Mass: 792.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[4.1.0]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC(C)CC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCC6CC6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H56N8O6/c1-24(2)37(49-43(55)57-6)41(53)51-23-26(5)8-18-34(51)39-45-21-32(47-39)29-13-9-27(10-14-29)28-11-15-30(16-12-28)33-22-46-40(48-33)35-19-17-31-20-36(31)52(35)42(54)38(25(3)4)50-44(56)58-7/h9-16,21-22,24-26,31,34-38H,8,17-20,23H2,1-7H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t26?,31?,34-,35-,36?,37-,38-/m0/s1
• InChIKey: BFIFDPAFXSDCPF-SREUOATASA-N
• XLogP: 7.25
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.98
LogP ≤ 5	7.25
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-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[4.1.0]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[4.1.0]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144773604) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[4.1.0]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[4.1.0]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[4.1.0]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(C)CC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCC6CC6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[4.1.0]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BFIFDPAFXSDCPF-SREUOATASA-N. The full InChI is InChI=1S/C44H56N8O6/c1-24(2)37(49-43(55)57-6)41(53)51-23-26(5)8-18-34(51)39-45-21-32(47-39)29-13-9-27(10-14-29)28-11-15-30(16-12-28)33-22-46-40(48-33)35-19-17-31-20-36(31)52(35)42(54)38(25(3)4)50-44(56)58-7/h9-16,21-22,24-26,31,34-38H,8,17-20,23H2,1-7H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t26?,31?,34-,35-,36?,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[4.1.0]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[4.1.0]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 792.98 g/mol, XLogP of 7.25, 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-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[4.1.0]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144773604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).