methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate

C46H54N8O7 — CID 144903753

About methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate

methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate (PubChem CID 144903753) has the molecular formula C46H54N8O7 and a molecular weight of 830.99 g/mol. Its IUPAC name is methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate
• PubChem CID: 144903753
• Molecular Formula: C46H54N8O7
• Molecular Weight: 830.99 g/mol
• Exact Mass: 830.41
• IUPAC Name: methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate
• SMILES: COC(=O)NN(C(=O)C1C2CCC(O2)C1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@H]6CCCC[C@H]6C(=O)N(NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C46H54N8O7/c1-25(2)53(51-45(57)59-5)43(55)34-10-8-7-9-33(34)41-47-24-36(49-41)32-18-17-30-21-29(15-16-31(30)22-32)27-11-13-28(14-12-27)35-23-48-42(50-35)39-37-19-20-38(61-37)40(39)44(56)54(26(3)4)52-46(58)60-6/h11-18,21-26,33-34,37-40H,7-10,19-20H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t33-,34+,37?,38?,39?,40?/m0/s1
• InChIKey: MODNPZUJAUTQNR-UABDJHFOSA-N
• XLogP: 7.84
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.99
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate (CID 144903753) is methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

The canonical SMILES for methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate is COC(=O)NN(C(=O)C1C2CCC(O2)C1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@H]6CCCC[C@H]6C(=O)N(NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

The InChIKey is MODNPZUJAUTQNR-UABDJHFOSA-N. The full InChI is InChI=1S/C46H54N8O7/c1-25(2)53(51-45(57)59-5)43(55)34-10-8-7-9-33(34)41-47-24-36(49-41)32-18-17-30-21-29(15-16-31(30)22-32)27-11-13-28(14-12-27)35-23-48-42(50-35)39-37-19-20-38(61-37)40(39)44(56)54(26(3)4)52-46(58)60-6/h11-18,21-26,33-34,37-40H,7-10,19-20H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t33-,34+,37?,38?,39?,40?/m0/s1.

What are the key properties of methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate has a molecular weight of 830.99 g/mol, XLogP of 7.84, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 144903753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).