[1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C44H45F3N8O8 — CID 138592148

About [1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 138592148) has the molecular formula C44H45F3N8O8 and a molecular weight of 870.89 g/mol. Its IUPAC name is [1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-2-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-[6-fluoro-9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 138592148
• Molecular Formula: C44H45F3N8O8
• Molecular Weight: 870.89 g/mol
• Exact Mass: 870.33
• IUPAC Name: [1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-2-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(-c2ccc3c(F)c4oc5ccc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)C(NC(=O)O)C(C)C)[nH]6)cc5c(=O)c4cc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C44H45F3N8O8/c1-19(2)35(52-43(59)60)41(57)54-17-24(45)13-31(54)40-49-16-30(51-40)22-7-9-33-27(11-22)37(56)28-12-23-10-21(6-8-26(23)34(47)38(28)63-33)29-15-48-39(50-29)32-14-25(46)18-55(32)42(58)36(20(3)4)53-44(61)62-5/h6-12,15-16,19-20,24-25,31-32,35-36,52H,13-14,17-18H2,1-5H3,(H,48,50)(H,49,51)(H,53,61)(H,59,60)/t24-,25-,31+,32+,35?,36?/m1/s1
• InChIKey: KVGGXFHMNVMXOT-NOPVUUPKSA-N
• XLogP: 6.91
• TPSA: 215.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.89
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-2-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-[6-fluoro-9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 138592148) is [1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-2-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-[6-fluoro-9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-2-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-[6-fluoro-9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-2-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(-c2ccc3c(F)c4oc5ccc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)C(NC(=O)O)C(C)C)[nH]6)cc5c(=O)c4cc3c2)[nH]1)C(C)C.

What is the InChIKey of [1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is KVGGXFHMNVMXOT-NOPVUUPKSA-N. The full InChI is InChI=1S/C44H45F3N8O8/c1-19(2)35(52-43(59)60)41(57)54-17-24(45)13-31(54)40-49-16-30(51-40)22-7-9-33-27(11-22)37(56)28-12-23-10-21(6-8-26(23)34(47)38(28)63-33)29-15-48-39(50-29)32-14-25(46)18-55(32)42(58)36(20(3)4)53-44(61)62-5/h6-12,15-16,19-20,24-25,31-32,35-36,52H,13-14,17-18H2,1-5H3,(H,48,50)(H,49,51)(H,53,61)(H,59,60)/t24-,25-,31+,32+,35?,36?/m1/s1.

What are the key properties of [1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 870.89 g/mol, XLogP of 6.91, 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-[6-fluoro-9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 138592148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).