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

C41H45N5O4 — CID 160650078

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

tert-butyl (1R,3S,5R)-3-[5-[6-[2-[(1R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 160650078) has the molecular formula C41H45N5O4 and a molecular weight of 671.84 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[5-[6-[2-[(1R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5R)-3-[5-[6-[2-[(1R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 160650078
• Molecular Formula: C41H45N5O4
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.35
• IUPAC Name: tert-butyl (1R,3S,5R)-3-[5-[6-[2-[(1R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(c2ncc(-c3ccc4cc(-c5ccc6c(c5)CC([C@@H]5C[C@H]7C[C@H]7N5C(=O)OC(C)(C)C)=N6)ccc4c3)[nH]2)C[C@H]2C[C@H]21
• InChI: InChI=1S/C41H45N5O4/c1-40(2,3)49-38(47)45-33-17-28(33)19-35(45)31-16-27-15-25(11-12-30(27)43-31)22-7-8-24-14-26(10-9-23(24)13-22)32-21-42-37(44-32)36-20-29-18-34(29)46(36)39(48)50-41(4,5)6/h7-15,21,28-29,33-36H,16-20H2,1-6H3,(H,42,44)/t28-,29-,33-,34-,35+,36?/m1/s1
• InChIKey: BBWFATVEFPKJFK-YOORVZQMSA-N
• XLogP: 8.99
• TPSA: 100.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1R,3S,5R)-3-[5-[6-[2-[(1R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 160650078) is tert-butyl (1R,3S,5R)-3-[5-[6-[2-[(1R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

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

The canonical SMILES for tert-butyl (1R,3S,5R)-3-[5-[6-[2-[(1R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C(c2ncc(-c3ccc4cc(-c5ccc6c(c5)CC([C@@H]5C[C@H]7C[C@H]7N5C(=O)OC(C)(C)C)=N6)ccc4c3)[nH]2)C[C@H]2C[C@H]21.

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

The InChIKey is BBWFATVEFPKJFK-YOORVZQMSA-N. The full InChI is InChI=1S/C41H45N5O4/c1-40(2,3)49-38(47)45-33-17-28(33)19-35(45)31-16-27-15-25(11-12-30(27)43-31)22-7-8-24-14-26(10-9-23(24)13-22)32-21-42-37(44-32)36-20-29-18-34(29)46(36)39(48)50-41(4,5)6/h7-15,21,28-29,33-36H,16-20H2,1-6H3,(H,42,44)/t28-,29-,33-,34-,35+,36?/m1/s1.

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

tert-butyl (1R,3S,5R)-3-[5-[6-[2-[(1R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 671.84 g/mol, XLogP of 8.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5R)-3-[5-[6-[2-[(1R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 160650078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).