methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

C47H48N8O8 — CID 146518417

About methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 146518417) has the molecular formula C47H48N8O8 and a molecular weight of 852.95 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 146518417
• Molecular Formula: C47H48N8O8
• Molecular Weight: 852.95 g/mol
• Exact Mass: 852.36
• IUPAC Name: methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C
• InChI: InChI=1S/C47H48N8O8/c1-22(2)40(52-46(58)60-3)44(56)54-32-12-26(32)14-34(54)42-48-18-30(50-42)24-10-28-20-63-37-17-25(11-29-21-62-36(16-24)38(28)39(29)37)31-19-49-43(51-31)35-15-27-13-33(27)55(35)45(57)41(53-47(59)61-4)23-8-6-5-7-9-23/h5-11,16-19,22,26-27,32-35,40-41H,12-15,20-21H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t26-,27-,32-,33-,34+,35+,40?,41-/m1/s1
• InChIKey: OCQJKCMCDXJOGW-KLPOGEBBSA-N
• XLogP: 6.72
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.95
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 146518417) is methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is OCQJKCMCDXJOGW-KLPOGEBBSA-N. The full InChI is InChI=1S/C47H48N8O8/c1-22(2)40(52-46(58)60-3)44(56)54-32-12-26(32)14-34(54)42-48-18-30(50-42)24-10-28-20-63-37-17-25(11-29-21-62-36(16-24)38(28)39(29)37)31-19-49-43(51-31)35-15-27-13-33(27)55(35)45(57)41(53-47(59)61-4)23-8-6-5-7-9-23/h5-11,16-19,22,26-27,32-35,40-41H,12-15,20-21H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t26-,27-,32-,33-,34+,35+,40?,41-/m1/s1.

What are the key properties of methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 852.95 g/mol, XLogP of 6.72, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 146518417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).