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]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C54H58N8O7 — CID 144563629

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]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]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]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 144563629) has the molecular formula C54H58N8O7 and a molecular weight of 931.11 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]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]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]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 144563629
• Molecular Formula: C54H58N8O7
• Molecular Weight: 931.11 g/mol
• Exact Mass: 930.44
• 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]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]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)c4c5ccc(o5)c34)cc2)[nH]1
• InChI: InChI=1S/C54H58N8O7/c1-7-27(3)47(59-53(65)67-5)51(63)61-39-21-33(39)23-41(61)49-55-25-37(57-49)31-13-9-29(10-14-31)35-17-18-36(46-44-20-19-43(69-44)45(35)46)30-11-15-32(16-12-30)38-26-56-50(58-38)42-24-34-22-40(34)62(42)52(64)48(28(4)8-2)60-54(66)68-6/h9-20,25-28,33-34,39-42,47-48H,7-8,21-24H2,1-6H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t27?,28?,33?,34?,39?,40?,41-,42-,47-,48-/m0/s1
• InChIKey: UQSDYTJDAQTAEA-VYAKOLHBSA-N
• XLogP: 10.00
• TPSA: 187.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.11
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]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]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 144563629) 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]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]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]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]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]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]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)c4c5ccc(o5)c34)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]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is UQSDYTJDAQTAEA-VYAKOLHBSA-N. The full InChI is InChI=1S/C54H58N8O7/c1-7-27(3)47(59-53(65)67-5)51(63)61-39-21-33(39)23-41(61)49-55-25-37(57-49)31-13-9-29(10-14-31)35-17-18-36(46-44-20-19-43(69-44)45(35)46)30-11-15-32(16-12-30)38-26-56-50(58-38)42-24-34-22-40(34)62(42)52(64)48(28(4)8-2)60-54(66)68-6/h9-20,25-28,33-34,39-42,47-48H,7-8,21-24H2,1-6H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t27?,28?,33?,34?,39?,40?,41-,42-,47-,48-/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]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]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]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]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 931.11 g/mol, XLogP of 10.00, 14 rotatable bonds, 4 hydrogen bond donors, and 9 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]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]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 144563629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).