[(2S)-1-[(1R,3R,5R)-3-[1-[4-[4-[2-[(1R,3R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C41H48N8O6 — CID 90122358

About [(2S)-1-[(1R,3R,5R)-3-[1-[4-[4-[2-[(1R,3R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(1R,3R,5R)-3-[1-[4-[4-[2-[(1R,3R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 90122358) has the molecular formula C41H48N8O6 and a molecular weight of 748.89 g/mol. Its IUPAC name is [(2S)-1-[(1R,3R,5R)-3-[1-[4-[4-[2-[(1R,3R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(1R,3R,5R)-3-[1-[4-[4-[2-[(1R,3R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 90122358
• Molecular Formula: C41H48N8O6
• Molecular Weight: 748.89 g/mol
• Exact Mass: 748.37
• IUPAC Name: [(2S)-1-[(1R,3R,5R)-3-[1-[4-[4-[2-[(1R,3R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H](c2ncc(-c3ccc(-c4ccc(-n5ccnc5[C@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)O)C(C)C)cc4)cc3)[nH]2)C[C@H]2C[C@H]21)C(C)C
• InChI: InChI=1S/C41H48N8O6/c1-21(2)34(45-40(52)53)38(50)49-31-17-27(31)19-33(49)37-42-14-15-47(37)28-12-10-24(11-13-28)23-6-8-25(9-7-23)29-20-43-36(44-29)32-18-26-16-30(26)48(32)39(51)35(22(3)4)46-41(54)55-5/h6-15,20-22,26-27,30-35,45H,16-19H2,1-5H3,(H,43,44)(H,46,54)(H,52,53)/t26-,27-,30-,31-,32-,33-,34+,35+/m1/s1
• InChIKey: VKJQVFXLELVELX-KMCFVCBPSA-N
• XLogP: 5.93
• TPSA: 174.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.89
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1R,3R,5R)-3-[1-[4-[4-[2-[(1R,3R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(1R,3R,5R)-3-[1-[4-[4-[2-[(1R,3R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 90122358) is [(2S)-1-[(1R,3R,5R)-3-[1-[4-[4-[2-[(1R,3R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(1R,3R,5R)-3-[1-[4-[4-[2-[(1R,3R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(1R,3R,5R)-3-[1-[4-[4-[2-[(1R,3R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1[C@@H](c2ncc(-c3ccc(-c4ccc(-n5ccnc5[C@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)O)C(C)C)cc4)cc3)[nH]2)C[C@H]2C[C@H]21)C(C)C.

What is the InChIKey of [(2S)-1-[(1R,3R,5R)-3-[1-[4-[4-[2-[(1R,3R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is VKJQVFXLELVELX-KMCFVCBPSA-N. The full InChI is InChI=1S/C41H48N8O6/c1-21(2)34(45-40(52)53)38(50)49-31-17-27(31)19-33(49)37-42-14-15-47(37)28-12-10-24(11-13-28)23-6-8-25(9-7-23)29-20-43-36(44-29)32-18-26-16-30(26)48(32)39(51)35(22(3)4)46-41(54)55-5/h6-15,20-22,26-27,30-35,45H,16-19H2,1-5H3,(H,43,44)(H,46,54)(H,52,53)/t26-,27-,30-,31-,32-,33-,34+,35+/m1/s1.

What are the key properties of [(2S)-1-[(1R,3R,5R)-3-[1-[4-[4-[2-[(1R,3R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(1R,3R,5R)-3-[1-[4-[4-[2-[(1R,3R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 748.89 g/mol, XLogP of 5.93, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(1R,3R,5R)-3-[1-[4-[4-[2-[(1R,3R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 90122358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).