[2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate

C45H46N8O9 — CID 70664225

About [2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate

[2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate (PubChem CID 70664225) has the molecular formula C45H46N8O9 and a molecular weight of 842.91 g/mol. Its IUPAC name is [2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate
• PubChem CID: 70664225
• Molecular Formula: C45H46N8O9
• Molecular Weight: 842.91 g/mol
• Exact Mass: 842.34
• IUPAC Name: [2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(C(=O)COC(=O)[C@@H]5Cc6cccc7c6N5C(=O)[C@@H](NC(=O)OC)CC7)ccc4n3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C45H46N8O9/c1-24(2)38(51-45(59)61-4)42(56)52-18-6-9-35(52)40-47-22-34(49-40)26-12-10-25(11-13-26)33-21-46-32-19-28(15-16-30(32)48-33)37(54)23-62-43(57)36-20-29-8-5-7-27-14-17-31(50-44(58)60-3)41(55)53(36)39(27)29/h5,7-8,10-13,15-16,19,21-22,24,31,35-36,38H,6,9,14,17-18,20,23H2,1-4H3,(H,47,49)(H,50,58)(H,51,59)/t31-,35-,36-,38?/m0/s1
• InChIKey: KPOPUKBXMBNCBN-DSWYKIJBSA-N
• XLogP: 5.09
• TPSA: 215.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.91
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate?

The IUPAC name of [2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate (CID 70664225) is [2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate.

What is the SMILES notation for [2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate?

The canonical SMILES for [2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(C(=O)COC(=O)[C@@H]5Cc6cccc7c6N5C(=O)[C@@H](NC(=O)OC)CC7)ccc4n3)cc2)[nH]1)C(C)C.

What is the InChIKey of [2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate?

The InChIKey is KPOPUKBXMBNCBN-DSWYKIJBSA-N. The full InChI is InChI=1S/C45H46N8O9/c1-24(2)38(51-45(59)61-4)42(56)52-18-6-9-35(52)40-47-22-34(49-40)26-12-10-25(11-13-26)33-21-46-32-19-28(15-16-30(32)48-33)37(54)23-62-43(57)36-20-29-8-5-7-27-14-17-31(50-44(58)60-3)41(55)53(36)39(27)29/h5,7-8,10-13,15-16,19,21-22,24,31,35-36,38H,6,9,14,17-18,20,23H2,1-4H3,(H,47,49)(H,50,58)(H,51,59)/t31-,35-,36-,38?/m0/s1.

What are the key properties of [2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate?

[2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate has a molecular weight of 842.91 g/mol, XLogP of 5.09, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate is sourced from PubChem (CID 70664225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).