methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C55H64N8O6 — CID 90053739

About methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 90053739) has the molecular formula C55H64N8O6 and a molecular weight of 933.17 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 90053739
• Molecular Formula: C55H64N8O6
• Molecular Weight: 933.17 g/mol
• Exact Mass: 932.49
• IUPAC Name: methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)[C@H](NC(=O)OC)C(=O)N1C2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC7CC7N6C(=O)[C@@H](NC(=O)OC)C(C)CC)[nH]5)cc4)c4c3C3CCC4C3)cc2)[nH]1
• InChI: InChI=1S/C55H64N8O6/c1-7-28(3)48(60-54(66)68-5)52(64)62-42-22-36(42)24-44(62)50-56-26-40(58-50)32-13-9-30(10-14-32)38-19-20-39(47-35-18-17-34(21-35)46(38)47)31-11-15-33(16-12-31)41-27-57-51(59-41)45-25-37-23-43(37)63(45)53(65)49(29(4)8-2)61-55(67)69-6/h9-16,19-20,26-29,34-37,42-45,48-49H,7-8,17-18,21-25H2,1-6H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/t28?,29?,34?,35?,36?,37?,42?,43?,44-,45-,48-,49-/m0/s1
• InChIKey: AJACQGIMDQTKTK-CSPKBOJPSA-N
• XLogP: 10.03
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.17
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 90053739) is methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)[C@H](NC(=O)OC)C(=O)N1C2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC7CC7N6C(=O)[C@@H](NC(=O)OC)C(C)CC)[nH]5)cc4)c4c3C3CCC4C3)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is AJACQGIMDQTKTK-CSPKBOJPSA-N. The full InChI is InChI=1S/C55H64N8O6/c1-7-28(3)48(60-54(66)68-5)52(64)62-42-22-36(42)24-44(62)50-56-26-40(58-50)32-13-9-30(10-14-32)38-19-20-39(47-35-18-17-34(21-35)46(38)47)31-11-15-33(16-12-31)41-27-57-51(59-41)45-25-37-23-43(37)63(45)53(65)49(29(4)8-2)61-55(67)69-6/h9-16,19-20,26-29,34-37,42-45,48-49H,7-8,17-18,21-25H2,1-6H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/t28?,29?,34?,35?,36?,37?,42?,43?,44-,45-,48-,49-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 933.17 g/mol, XLogP of 10.03, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 90053739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).