methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H54N8O7 — CID 53339198

About methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53339198) has the molecular formula C44H54N8O7 and a molecular weight of 806.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53339198
• Molecular Formula: C44H54N8O7
• Molecular Weight: 806.97 g/mol
• Exact Mass: 806.41
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)[C@H](C)OC)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H54N8O7/c1-23(2)35(49-43(55)58-5)41(53)51-31-17-15-29(19-31)37(51)39-45-21-33(47-39)27-11-7-25(8-12-27)26-9-13-28(14-10-26)34-22-46-40(48-34)38-30-16-18-32(20-30)52(38)42(54)36(24(3)57-4)50-44(56)59-6/h7-14,21-24,29-32,35-38H,15-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t24-,29+,30+,31+,32+,35-,36-,37-,38-/m0/s1
• InChIKey: GBQYNLYRBGYXSW-FVPVVXFBSA-N
• XLogP: 6.38
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.97
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53339198) is methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)[C@H](C)OC)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GBQYNLYRBGYXSW-FVPVVXFBSA-N. The full InChI is InChI=1S/C44H54N8O7/c1-23(2)35(49-43(55)58-5)41(53)51-31-17-15-29(19-31)37(51)39-45-21-33(47-39)27-11-7-25(8-12-27)26-9-13-28(14-10-26)34-22-46-40(48-34)38-30-16-18-32(20-30)52(38)42(54)36(24(3)57-4)50-44(56)59-6/h7-14,21-24,29-32,35-38H,15-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t24-,29+,30+,31+,32+,35-,36-,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 806.97 g/mol, XLogP of 6.38, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53339198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).