tert-butyl N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[2-[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate

C55H68N8O6 — CID 148590385

About tert-butyl N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[2-[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[2-[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate (PubChem CID 148590385) has the molecular formula C55H68N8O6 and a molecular weight of 937.20 g/mol. Its IUPAC name is tert-butyl N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[2-[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[2-[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
• PubChem CID: 148590385
• Molecular Formula: C55H68N8O6
• Molecular Weight: 937.20 g/mol
• Exact Mass: 936.53
• IUPAC Name: tert-butyl N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[2-[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
• SMILES: CC1[C@H]2CC(C(NC(=O)OC(C)(C)C)C(=O)N3[C@@H]4C[C@@H]4C[C@H]3c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7C[C@H]8C[C@H]8N7C(=O)C(NC(=O)OC(C)(C)C)C7C[C@@H]8C[C@@H]8C7)[nH]6)cc5)cc4)[nH]3)C[C@@H]12
• InChI: InChI=1S/C55H68N8O6/c1-27-38-19-37(20-39(27)38)47(61-53(67)69-55(5,6)7)51(65)63-43-22-35(43)24-45(63)49-57-26-41(59-49)31-14-10-29(11-15-31)28-8-12-30(13-9-28)40-25-56-48(58-40)44-23-34-21-42(34)62(44)50(64)46(36-17-32-16-33(32)18-36)60-52(66)68-54(2,3)4/h8-15,25-27,32-39,42-47H,16-24H2,1-7H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/t27?,32-,33+,34-,35-,36?,37?,38-,39+,42-,43-,44+,45+,46?,47?/m1/s1
• InChIKey: NANAJDRRFNQINW-SPVQSOSISA-N
• XLogP: 9.58
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.20
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[2-[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[2-[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate (CID 148590385) is tert-butyl N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[2-[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[2-[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[2-[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate is CC1[C@H]2CC(C(NC(=O)OC(C)(C)C)C(=O)N3[C@@H]4C[C@@H]4C[C@H]3c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7C[C@H]8C[C@H]8N7C(=O)C(NC(=O)OC(C)(C)C)C7C[C@@H]8C[C@@H]8C7)[nH]6)cc5)cc4)[nH]3)C[C@@H]12.

What is the InChIKey of tert-butyl N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[2-[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?

The InChIKey is NANAJDRRFNQINW-SPVQSOSISA-N. The full InChI is InChI=1S/C55H68N8O6/c1-27-38-19-37(20-39(27)38)47(61-53(67)69-55(5,6)7)51(65)63-43-22-35(43)24-45(63)49-57-26-41(59-49)31-14-10-29(11-15-31)28-8-12-30(13-9-28)40-25-56-48(58-40)44-23-34-21-42(34)62(44)50(64)46(36-17-32-16-33(32)18-36)60-52(66)68-54(2,3)4/h8-15,25-27,32-39,42-47H,16-24H2,1-7H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/t27?,32-,33+,34-,35-,36?,37?,38-,39+,42-,43-,44+,45+,46?,47?/m1/s1.

What are the key properties of tert-butyl N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[2-[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?

tert-butyl N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[2-[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 937.20 g/mol, XLogP of 9.58, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[2-[(1S,5R)-6-methyl-3-bicyclo[3.1.0]hexanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 148590385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).