methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[(2R)-2-(4-cyclohexylphenyl)-2-(methoxycarbonylamino)acetyl]-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

C56H56N8O8 — CID 146518569

About methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[(2R)-2-(4-cyclohexylphenyl)-2-(methoxycarbonylamino)acetyl]-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-[(2R)-2-(4-cyclohexylphenyl)-2-(methoxycarbonylamino)acetyl]-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 146518569) has the molecular formula C56H56N8O8 and a molecular weight of 969.11 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[(2R)-2-(4-cyclohexylphenyl)-2-(methoxycarbonylamino)acetyl]-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-[(2R)-2-(4-cyclohexylphenyl)-2-(methoxycarbonylamino)acetyl]-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: 146518569
• Molecular Formula: C56H56N8O8
• Molecular Weight: 969.11 g/mol
• Exact Mass: 968.42
• IUPAC Name: methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[(2R)-2-(4-cyclohexylphenyl)-2-(methoxycarbonylamino)acetyl]-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)N[C@@H](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)c6ccc(C7CCCCC7)cc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1
• InChI: InChI=1S/C56H56N8O8/c1-69-55(67)61-49(31-11-7-4-8-12-31)53(65)63-41-19-35(41)21-43(63)51-57-25-39(59-51)33-17-37-27-72-46-24-34(18-38-28-71-45(23-33)47(37)48(38)46)40-26-58-52(60-40)44-22-36-20-42(36)64(44)54(66)50(62-56(68)70-2)32-15-13-30(14-16-32)29-9-5-3-6-10-29/h4,7-8,11-18,23-26,29,35-36,41-44,49-50H,3,5-6,9-10,19-22,27-28H2,1-2H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t35-,36-,41-,42-,43+,44+,49-,50-/m1/s1
• InChIKey: JMELOVDYRQQHJB-UITQWYGCSA-N
• XLogP: 9.48
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.11
LogP ≤ 5	9.48
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-[(2R)-2-(4-cyclohexylphenyl)-2-(methoxycarbonylamino)acetyl]-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-[(2R)-2-(4-cyclohexylphenyl)-2-(methoxycarbonylamino)acetyl]-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 146518569) is methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[(2R)-2-(4-cyclohexylphenyl)-2-(methoxycarbonylamino)acetyl]-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-[(2R)-2-(4-cyclohexylphenyl)-2-(methoxycarbonylamino)acetyl]-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-[(2R)-2-(4-cyclohexylphenyl)-2-(methoxycarbonylamino)acetyl]-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)N[C@@H](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)c6ccc(C7CCCCC7)cc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[(2R)-2-(4-cyclohexylphenyl)-2-(methoxycarbonylamino)acetyl]-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 JMELOVDYRQQHJB-UITQWYGCSA-N. The full InChI is InChI=1S/C56H56N8O8/c1-69-55(67)61-49(31-11-7-4-8-12-31)53(65)63-41-19-35(41)21-43(63)51-57-25-39(59-51)33-17-37-27-72-46-24-34(18-38-28-71-45(23-33)47(37)48(38)46)40-26-58-52(60-40)44-22-36-20-42(36)64(44)54(66)50(62-56(68)70-2)32-15-13-30(14-16-32)29-9-5-3-6-10-29/h4,7-8,11-18,23-26,29,35-36,41-44,49-50H,3,5-6,9-10,19-22,27-28H2,1-2H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t35-,36-,41-,42-,43+,44+,49-,50-/m1/s1.

What are the key properties of methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[13-[2-[(1R,3S,5R)-2-[(2R)-2-(4-cyclohexylphenyl)-2-(methoxycarbonylamino)acetyl]-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-[(2R)-2-(4-cyclohexylphenyl)-2-(methoxycarbonylamino)acetyl]-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 969.11 g/mol, XLogP of 9.48, 11 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-[(2R)-2-(4-cyclohexylphenyl)-2-(methoxycarbonylamino)acetyl]-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 146518569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).