methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate

C49H50N8O7 — CID 144563346

About methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate

methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate (PubChem CID 144563346) has the molecular formula C49H50N8O7 and a molecular weight of 862.99 g/mol. Its IUPAC name is methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate
• PubChem CID: 144563346
• Molecular Formula: C49H50N8O7
• Molecular Weight: 862.99 g/mol
• Exact Mass: 862.38
• IUPAC Name: methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C2CC2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c5ccc(o5)c34)cc2[nH]1)=C(C)C
• InChI: InChI=1S/C49H50N8O7/c1-24(2)42(54-48(60)62-5)46(58)56-19-7-8-35(56)44-50-23-34(53-44)27-11-9-26(10-12-27)30-14-15-31(41-39-18-17-38(64-39)40(30)41)28-13-16-32-33(20-28)52-45(51-32)37-22-29-21-36(29)57(37)47(59)43(25(3)4)55-49(61)63-6/h9-18,20,23-24,29,35-37,42H,7-8,19,21-22H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61)/t29?,35-,36?,37-,42-/m0/s1
• InChIKey: CLRKESSQEQWJSM-UZOWZNPSSA-N
• XLogP: 8.98
• TPSA: 187.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.99
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate (CID 144563346) is methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate is COC(=O)NC(C(=O)N1C2CC2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c5ccc(o5)c34)cc2[nH]1)=C(C)C.

What is the InChIKey of methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate?

The InChIKey is CLRKESSQEQWJSM-UZOWZNPSSA-N. The full InChI is InChI=1S/C49H50N8O7/c1-24(2)42(54-48(60)62-5)46(58)56-19-7-8-35(56)44-50-23-34(53-44)27-11-9-26(10-12-27)30-14-15-31(41-39-18-17-38(64-39)40(30)41)28-13-16-32-33(20-28)52-45(51-32)37-22-29-21-36(29)57(37)47(59)43(25(3)4)55-49(61)63-6/h9-18,20,23-24,29,35-37,42H,7-8,19,21-22H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61)/t29?,35-,36?,37-,42-/m0/s1.

What are the key properties of methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate?

methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate has a molecular weight of 862.99 g/mol, XLogP of 8.98, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate is sourced from PubChem (CID 144563346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).