[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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 138592149

IUPAC[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(=O)c4c(ccc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)O)C(C)C)[nH]6)ccc54)oc3c2)[nH]1)C(C)C
InChIInChI=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)8-11-33-35(27)38(55)28-10-7-24(13-34(28)62-33)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
InChIKeyPUFIDLJWXOYJMF-GVZMXCKNSA-N
MW852.90 g/mol
LogP6.78
Rot. Bonds10

About [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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

[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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 138592149) has the molecular formula C44H46F2N8O8 and a molecular weight of 852.90 g/mol. Its IUPAC name is [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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 CID138592149
Molecular FormulaC44H46F2N8O8
Molecular Weight852.90 g/mol
Exact Mass852.34
IUPAC Name[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(=O)c4c(ccc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)O)C(C)C)[nH]6)ccc54)oc3c2)[nH]1)C(C)C
InChIInChI=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)8-11-33-35(27)38(55)28-10-7-24(13-34(28)62-33)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
InChIKeyPUFIDLJWXOYJMF-GVZMXCKNSA-N
XLogP6.78
TPSA215.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.90
LogP ≤ 56.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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 [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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 138592149) is [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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 [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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 [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(=O)c4c(ccc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)O)C(C)C)[nH]6)ccc54)oc3c2)[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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 PUFIDLJWXOYJMF-GVZMXCKNSA-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)8-11-33-35(27)38(55)28-10-7-24(13-34(28)62-33)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 [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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?
[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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 [(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-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 138592149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).