methyl N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[(3S,5R)-3-[5-[4-[4-[2-[(4S,6R)-3-[2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[[hydroxy(methoxy)methyl]amino]acetyl]-3-azatricyclo[3.1.0.02,6]hexan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate

C48H50F4N8O6 — CID 149027451

About methyl N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[(3S,5R)-3-[5-[4-[4-[2-[(4S,6R)-3-[2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[[hydroxy(methoxy)methyl]amino]acetyl]-3-azatricyclo[3.1.0.02,6]hexan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate

methyl N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[(3S,5R)-3-[5-[4-[4-[2-[(4S,6R)-3-[2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[[hydroxy(methoxy)methyl]amino]acetyl]-3-azatricyclo[3.1.0.02,6]hexan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate (PubChem CID 149027451) has the molecular formula C48H50F4N8O6 and a molecular weight of 910.97 g/mol. Its IUPAC name is methyl N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[(3S,5R)-3-[5-[4-[4-[2-[(4S,6R)-3-[2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[[hydroxy(methoxy)methyl]amino]acetyl]-3-azatricyclo[3.1.0.02,6]hexan-4-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: methyl N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[(3S,5R)-3-[5-[4-[4-[2-[(4S,6R)-3-[2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[[hydroxy(methoxy)methyl]amino]acetyl]-3-azatricyclo[3.1.0.02,6]hexan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
• PubChem CID: 149027451
• Molecular Formula: C48H50F4N8O6
• Molecular Weight: 910.97 g/mol
• Exact Mass: 910.38
• IUPAC Name: methyl N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[(3S,5R)-3-[5-[4-[4-[2-[(4S,6R)-3-[2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[[hydroxy(methoxy)methyl]amino]acetyl]-3-azatricyclo[3.1.0.02,6]hexan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C2C[C@@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C6C7C([C@H]76)N5C(=O)C(NC(O)OC)C5C[C@@H]6[C@H](C5)C6(F)F)[nH]4)cc3)cc2)[nH]1)C1C[C@@H]2[C@H](C1)C2(F)F
• InChI: InChI=1S/C48H50F4N8O6/c1-65-45(63)57-37(24-11-26-27(12-24)47(26,49)50)43(61)59-32-15-23(32)16-33(59)41-53-17-30(55-41)21-7-3-19(4-8-21)20-5-9-22(10-6-20)31-18-54-42(56-31)40-36-34-35(36)39(34)60(40)44(62)38(58-46(64)66-2)25-13-28-29(14-25)48(28,51)52/h3-10,17-18,23-29,32-40,46,58,64H,11-16H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)/t23-,24?,25?,26-,27+,28-,29+,32?,33+,34-,35?,36?,37?,38?,39?,40+,46?/m1/s1
• InChIKey: QERLTTKDJGPERQ-AEIHNZEYSA-N
• XLogP: 6.11
• TPSA: 177.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.97
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[(3S,5R)-3-[5-[4-[4-[2-[(4S,6R)-3-[2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[[hydroxy(methoxy)methyl]amino]acetyl]-3-azatricyclo[3.1.0.02,6]hexan-4-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 methyl N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[(3S,5R)-3-[5-[4-[4-[2-[(4S,6R)-3-[2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[[hydroxy(methoxy)methyl]amino]acetyl]-3-azatricyclo[3.1.0.02,6]hexan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate (CID 149027451) is methyl N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[(3S,5R)-3-[5-[4-[4-[2-[(4S,6R)-3-[2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[[hydroxy(methoxy)methyl]amino]acetyl]-3-azatricyclo[3.1.0.02,6]hexan-4-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 methyl N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[(3S,5R)-3-[5-[4-[4-[2-[(4S,6R)-3-[2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[[hydroxy(methoxy)methyl]amino]acetyl]-3-azatricyclo[3.1.0.02,6]hexan-4-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 methyl N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[(3S,5R)-3-[5-[4-[4-[2-[(4S,6R)-3-[2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[[hydroxy(methoxy)methyl]amino]acetyl]-3-azatricyclo[3.1.0.02,6]hexan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1C2C[C@@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C6C7C([C@H]76)N5C(=O)C(NC(O)OC)C5C[C@@H]6[C@H](C5)C6(F)F)[nH]4)cc3)cc2)[nH]1)C1C[C@@H]2[C@H](C1)C2(F)F.

What is the InChIKey of methyl N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[(3S,5R)-3-[5-[4-[4-[2-[(4S,6R)-3-[2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[[hydroxy(methoxy)methyl]amino]acetyl]-3-azatricyclo[3.1.0.02,6]hexan-4-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 QERLTTKDJGPERQ-AEIHNZEYSA-N. The full InChI is InChI=1S/C48H50F4N8O6/c1-65-45(63)57-37(24-11-26-27(12-24)47(26,49)50)43(61)59-32-15-23(32)16-33(59)41-53-17-30(55-41)21-7-3-19(4-8-21)20-5-9-22(10-6-20)31-18-54-42(56-31)40-36-34-35(36)39(34)60(40)44(62)38(58-46(64)66-2)25-13-28-29(14-25)48(28,51)52/h3-10,17-18,23-29,32-40,46,58,64H,11-16H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)/t23-,24?,25?,26-,27+,28-,29+,32?,33+,34-,35?,36?,37?,38?,39?,40+,46?/m1/s1.

What are the key properties of methyl N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[(3S,5R)-3-[5-[4-[4-[2-[(4S,6R)-3-[2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[[hydroxy(methoxy)methyl]amino]acetyl]-3-azatricyclo[3.1.0.02,6]hexan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?

methyl N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[(3S,5R)-3-[5-[4-[4-[2-[(4S,6R)-3-[2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[[hydroxy(methoxy)methyl]amino]acetyl]-3-azatricyclo[3.1.0.02,6]hexan-4-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 910.97 g/mol, XLogP of 6.11, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[(3S,5R)-3-[5-[4-[4-[2-[(4S,6R)-3-[2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-[[hydroxy(methoxy)methyl]amino]acetyl]-3-azatricyclo[3.1.0.02,6]hexan-4-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 149027451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).