(7S,11S)-7-(methoxycarbonylamino)-11-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-9-oxo-12-(2-oxoethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid

C45H48N8O9 — CID 88879881

About (7S,11S)-7-(methoxycarbonylamino)-11-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-9-oxo-12-(2-oxoethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid

(7S,11S)-7-(methoxycarbonylamino)-11-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-9-oxo-12-(2-oxoethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid (PubChem CID 88879881) has the molecular formula C45H48N8O9 and a molecular weight of 844.93 g/mol. Its IUPAC name is (7S,11S)-7-(methoxycarbonylamino)-11-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-9-oxo-12-(2-oxoethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid.

Molecular Properties

• Compound Name: (7S,11S)-7-(methoxycarbonylamino)-11-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-9-oxo-12-(2-oxoethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid
• PubChem CID: 88879881
• Molecular Formula: C45H48N8O9
• Molecular Weight: 844.93 g/mol
• Exact Mass: 844.35
• IUPAC Name: (7S,11S)-7-(methoxycarbonylamino)-11-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-9-oxo-12-(2-oxoethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid
• SMILES: COC(=O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@](C(=O)O)(c1ccc2nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cnc2c1)C3CC=O
• InChI: InChI=1S/C45H48N8O9/c1-24(2)38(51-44(60)62-4)41(56)52-17-5-6-34(52)40-47-23-33(49-40)26-9-7-25(8-10-26)32-22-46-31-20-28(12-14-29(31)48-32)45(42(57)58)21-35(55)37-30(50-43(59)61-3)13-11-27-15-18-53(39(27)37)36(45)16-19-54/h7-10,12,14-15,18-20,22-24,30,34,36-38H,5-6,11,13,16-17,21H2,1-4H3,(H,47,49)(H,50,59)(H,51,60)(H,57,58)/t30-,34-,36?,37?,38-,45-/m0/s1
• InChIKey: ZLGOCWUDCJKSSL-MGMORJFISA-N
• XLogP: 5.41
• TPSA: 227.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.93
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-(methoxycarbonylamino)-11-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-9-oxo-12-(2-oxoethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid?

The IUPAC name of (7S,11S)-7-(methoxycarbonylamino)-11-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-9-oxo-12-(2-oxoethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid (CID 88879881) is (7S,11S)-7-(methoxycarbonylamino)-11-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-9-oxo-12-(2-oxoethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid.

What is the SMILES notation for (7S,11S)-7-(methoxycarbonylamino)-11-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-9-oxo-12-(2-oxoethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid?

The canonical SMILES for (7S,11S)-7-(methoxycarbonylamino)-11-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-9-oxo-12-(2-oxoethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid is COC(=O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@](C(=O)O)(c1ccc2nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cnc2c1)C3CC=O.

What is the InChIKey of (7S,11S)-7-(methoxycarbonylamino)-11-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-9-oxo-12-(2-oxoethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid?

The InChIKey is ZLGOCWUDCJKSSL-MGMORJFISA-N. The full InChI is InChI=1S/C45H48N8O9/c1-24(2)38(51-44(60)62-4)41(56)52-17-5-6-34(52)40-47-23-33(49-40)26-9-7-25(8-10-26)32-22-46-31-20-28(12-14-29(31)48-32)45(42(57)58)21-35(55)37-30(50-43(59)61-3)13-11-27-15-18-53(39(27)37)36(45)16-19-54/h7-10,12,14-15,18-20,22-24,30,34,36-38H,5-6,11,13,16-17,21H2,1-4H3,(H,47,49)(H,50,59)(H,51,60)(H,57,58)/t30-,34-,36?,37?,38-,45-/m0/s1.

What are the key properties of (7S,11S)-7-(methoxycarbonylamino)-11-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-9-oxo-12-(2-oxoethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid?

(7S,11S)-7-(methoxycarbonylamino)-11-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-9-oxo-12-(2-oxoethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid has a molecular weight of 844.93 g/mol, XLogP of 5.41, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-7-(methoxycarbonylamino)-11-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-9-oxo-12-(2-oxoethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid is sourced from PubChem (CID 88879881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).