[1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C44H46F2N8O8 — CID 138592077

About [1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 138592077) has the molecular formula C44H46F2N8O8 and a molecular weight of 852.90 g/mol. Its IUPAC name is [1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 138592077
• Molecular Formula: C44H46F2N8O8
• Molecular Weight: 852.90 g/mol
• Exact Mass: 852.34
• IUPAC Name: [1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)NC(C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3oc4ccc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)C(NC(=O)O)C(C)C)[nH]6)ccc5c4c(=O)c3c2)[nH]1)C(C)C
• InChI: InChI=1S/C44H46F2N8O8/c1-20(2)36(51-43(58)59)41(56)53-18-25(45)14-31(53)39-47-16-29(49-39)23-6-9-27-22(12-23)7-11-34-35(27)38(55)28-13-24(8-10-33(28)62-34)30-17-48-40(50-30)32-15-26(46)19-54(32)42(57)37(21(3)4)52-44(60)61-5/h6-13,16-17,20-21,25-26,31-32,36-37,51H,14-15,18-19H2,1-5H3,(H,47,49)(H,48,50)(H,52,60)(H,58,59)/t25-,26-,31+,32+,36?,37?/m1/s1
• InChIKey: HTXUZUDXOYFMIR-GQTLPOJUSA-N
• XLogP: 6.78
• TPSA: 215.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.90
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 138592077) is [1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)NC(C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3oc4ccc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)C(NC(=O)O)C(C)C)[nH]6)ccc5c4c(=O)c3c2)[nH]1)C(C)C.

What is the InChIKey of [1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is HTXUZUDXOYFMIR-GQTLPOJUSA-N. The full InChI is InChI=1S/C44H46F2N8O8/c1-20(2)36(51-43(58)59)41(56)53-18-25(45)14-31(53)39-47-16-29(49-39)23-6-9-27-22(12-23)7-11-34-35(27)38(55)28-13-24(8-10-33(28)62-34)30-17-48-40(50-30)32-15-26(46)19-54(32)42(57)37(21(3)4)52-44(60)61-5/h6-13,16-17,20-21,25-26,31-32,36-37,51H,14-15,18-19H2,1-5H3,(H,47,49)(H,48,50)(H,52,60)(H,58,59)/t25-,26-,31+,32+,36?,37?/m1/s1.

What are the key properties of [1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 852.90 g/mol, XLogP of 6.78, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 138592077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).