tert-butyl (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

C39H44Cl2N6O4 — CID 129022423

About tert-butyl (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 129022423) has the molecular formula C39H44Cl2N6O4 and a molecular weight of 731.73 g/mol. Its IUPAC name is tert-butyl (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 129022423
• Molecular Formula: C39H44Cl2N6O4
• Molecular Weight: 731.73 g/mol
• Exact Mass: 730.28
• IUPAC Name: tert-butyl (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: CC1[C@@H]2[C@H]1C[C@@H](c1nc(-c3ccc(-c4ccc(-c5nc([C@@H]6CC7CC7N6C(=O)OC(C)(C)C)[nH]c5Cl)cc4)cc3)c(Cl)[nH]1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H44Cl2N6O4/c1-19-25-18-28(47(31(19)25)37(49)51-39(5,6)7)35-43-30(33(41)45-35)23-14-10-21(11-15-23)20-8-12-22(13-9-20)29-32(40)44-34(42-29)27-17-24-16-26(24)46(27)36(48)50-38(2,3)4/h8-15,19,24-28,31H,16-18H2,1-7H3,(H,42,44)(H,43,45)/t19?,24?,25-,26?,27-,28-,31+/m0/s1
• InChIKey: UCXZTCABADNTNO-GHNRUTRLSA-N
• XLogP: 9.83
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.73
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 129022423) is tert-butyl (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC1[C@@H]2[C@H]1C[C@@H](c1nc(-c3ccc(-c4ccc(-c5nc([C@@H]6CC7CC7N6C(=O)OC(C)(C)C)[nH]c5Cl)cc4)cc3)c(Cl)[nH]1)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is UCXZTCABADNTNO-GHNRUTRLSA-N. The full InChI is InChI=1S/C39H44Cl2N6O4/c1-19-25-18-28(47(31(19)25)37(49)51-39(5,6)7)35-43-30(33(41)45-35)23-14-10-21(11-15-23)20-8-12-22(13-9-20)29-32(40)44-34(42-29)27-17-24-16-26(24)46(27)36(48)50-38(2,3)4/h8-15,19,24-28,31H,16-18H2,1-7H3,(H,42,44)(H,43,45)/t19?,24?,25-,26?,27-,28-,31+/m0/s1.

What are the key properties of tert-butyl (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 731.73 g/mol, XLogP of 9.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 129022423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).