methyl N-[2-[3-[5-[4-[4-[2-[2-[2-(3-bicyclo[3.1.0]hexanyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.2.0]hept-6-en-2-yl]-1-(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)-2-oxoethyl]carbamate

C50H54N8O6 — CID 123333484

About methyl N-[2-[3-[5-[4-[4-[2-[2-[2-(3-bicyclo[3.1.0]hexanyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.2.0]hept-6-en-2-yl]-1-(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)-2-oxoethyl]carbamate

methyl N-[2-[3-[5-[4-[4-[2-[2-[2-(3-bicyclo[3.1.0]hexanyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.2.0]hept-6-en-2-yl]-1-(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)-2-oxoethyl]carbamate (PubChem CID 123333484) has the molecular formula C50H54N8O6 and a molecular weight of 863.03 g/mol. Its IUPAC name is methyl N-[2-[3-[5-[4-[4-[2-[2-[2-(3-bicyclo[3.1.0]hexanyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.2.0]hept-6-en-2-yl]-1-(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[3-[5-[4-[4-[2-[2-[2-(3-bicyclo[3.1.0]hexanyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.2.0]hept-6-en-2-yl]-1-(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)-2-oxoethyl]carbamate
• PubChem CID: 123333484
• Molecular Formula: C50H54N8O6
• Molecular Weight: 863.03 g/mol
• Exact Mass: 862.42
• IUPAC Name: methyl N-[2-[3-[5-[4-[4-[2-[2-[2-(3-bicyclo[3.1.0]hexanyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.2.0]hept-6-en-2-yl]-1-(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CC7C=CC7N6C(=O)C(NC(=O)OC)C6CC7C8C6C78C)[nH]5)cc4)cc3)[nH]2)CC2CC21)C1CC2CC2C1
• InChI: InChI=1S/C50H54N8O6/c1-50-33-20-32(40(50)41(33)50)43(56-49(62)64-3)47(60)57-36-13-12-27(36)17-38(57)44-51-21-34(53-44)25-8-4-23(5-9-25)24-6-10-26(11-7-24)35-22-52-45(54-35)39-19-30-18-37(30)58(39)46(59)42(55-48(61)63-2)31-15-28-14-29(28)16-31/h4-13,21-22,27-33,36-43H,14-20H2,1-3H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)
• InChIKey: WXRSBKVOTFBHAK-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.03
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-[5-[4-[4-[2-[2-[2-(3-bicyclo[3.1.0]hexanyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.2.0]hept-6-en-2-yl]-1-(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[3-[5-[4-[4-[2-[2-[2-(3-bicyclo[3.1.0]hexanyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.2.0]hept-6-en-2-yl]-1-(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)-2-oxoethyl]carbamate (CID 123333484) is methyl N-[2-[3-[5-[4-[4-[2-[2-[2-(3-bicyclo[3.1.0]hexanyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.2.0]hept-6-en-2-yl]-1-(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[3-[5-[4-[4-[2-[2-[2-(3-bicyclo[3.1.0]hexanyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.2.0]hept-6-en-2-yl]-1-(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[3-[5-[4-[4-[2-[2-[2-(3-bicyclo[3.1.0]hexanyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.2.0]hept-6-en-2-yl]-1-(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1C(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CC7C=CC7N6C(=O)C(NC(=O)OC)C6CC7C8C6C78C)[nH]5)cc4)cc3)[nH]2)CC2CC21)C1CC2CC2C1.

What is the InChIKey of methyl N-[2-[3-[5-[4-[4-[2-[2-[2-(3-bicyclo[3.1.0]hexanyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.2.0]hept-6-en-2-yl]-1-(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)-2-oxoethyl]carbamate?

The InChIKey is WXRSBKVOTFBHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N8O6/c1-50-33-20-32(40(50)41(33)50)43(56-49(62)64-3)47(60)57-36-13-12-27(36)17-38(57)44-51-21-34(53-44)25-8-4-23(5-9-25)24-6-10-26(11-7-24)35-22-52-45(54-35)39-19-30-18-37(30)58(39)46(59)42(55-48(61)63-2)31-15-28-14-29(28)16-31/h4-13,21-22,27-33,36-43H,14-20H2,1-3H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62).

What are the key properties of methyl N-[2-[3-[5-[4-[4-[2-[2-[2-(3-bicyclo[3.1.0]hexanyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.2.0]hept-6-en-2-yl]-1-(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)-2-oxoethyl]carbamate?

methyl N-[2-[3-[5-[4-[4-[2-[2-[2-(3-bicyclo[3.1.0]hexanyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.2.0]hept-6-en-2-yl]-1-(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)-2-oxoethyl]carbamate has a molecular weight of 863.03 g/mol, XLogP of 7.02, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[3-[5-[4-[4-[2-[2-[2-(3-bicyclo[3.1.0]hexanyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.2.0]hept-6-en-2-yl]-1-(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 123333484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).