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

C45H47F3N8O8 — CID 138606292

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

methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138606292) has the molecular formula C45H47F3N8O8 and a molecular weight of 884.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 138606292
• Molecular Formula: C45H47F3N8O8
• Molecular Weight: 884.91 g/mol
• Exact Mass: 884.35
• IUPAC Name: methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(F)c4oc5ccc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5c(=O)c4cc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C45H47F3N8O8/c1-20(2)36(53-44(60)62-5)42(58)55-18-25(46)14-32(55)40-49-16-30(51-40)22-7-9-27-24(11-22)13-29-38(57)28-12-23(8-10-34(28)64-39(29)35(27)48)31-17-50-41(52-31)33-15-26(47)19-56(33)43(59)37(21(3)4)54-45(61)63-6/h7-13,16-17,20-21,25-26,32-33,36-37H,14-15,18-19H2,1-6H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61)/t25-,26-,32+,33+,36+,37+/m1/s1
• InChIKey: ANJUZAAWZSVVRU-XDHFHCMKSA-N
• XLogP: 7.00
• TPSA: 204.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.91
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138606292) is methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(F)c4oc5ccc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5c(=O)c4cc3c2)[nH]1)C(C)C.

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

The InChIKey is ANJUZAAWZSVVRU-XDHFHCMKSA-N. The full InChI is InChI=1S/C45H47F3N8O8/c1-20(2)36(53-44(60)62-5)42(58)55-18-25(46)14-32(55)40-49-16-30(51-40)22-7-9-27-24(11-22)13-29-38(57)28-12-23(8-10-34(28)64-39(29)35(27)48)31-17-50-41(52-31)33-15-26(47)19-56(33)43(59)37(21(3)4)54-45(61)63-6/h7-13,16-17,20-21,25-26,32-33,36-37H,14-15,18-19H2,1-6H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61)/t25-,26-,32+,33+,36+,37+/m1/s1.

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

methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 884.91 g/mol, XLogP of 7.00, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[6-fluoro-2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[b]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138606292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).