5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C52H47F4N7O14 — CID 122503678

IUPAC5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOC(=O)CCC(NC(=O)C(Cc1c(C(F)(F)F)n(C)c2ccccc12)NC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)OC)C(=O)CF
InChIInChI=1S/C52H47F4N7O14/c1-63-39-7-5-4-6-29(39)33(46(63)52(54,55)56)20-38(61-47(69)25-8-11-30(34(16-25)51(73)74)45-31-12-9-27(64)18-41(31)77-42-19-28(65)10-13-32(42)45)50(72)59-35(14-15-43(67)75-2)48(70)62-37(17-26-23-57-24-58-26)49(71)60-36(40(66)22-53)21-44(68)76-3/h4-13,16,18-19,23-24,35-38,64H,14-15,17,20-22H2,1-3H3,(H,57,58)(H,59,72)(H,60,71)(H,61,69)(H,62,70)(H,73,74)
InChIKeyZTCDTJIYFHVORU-UHFFFAOYSA-N
MW1069.97 g/mol
LogP4.30
Rot. Bonds21

About 5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 122503678) has the molecular formula C52H47F4N7O14 and a molecular weight of 1069.97 g/mol. Its IUPAC name is 5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID122503678
Molecular FormulaC52H47F4N7O14
Molecular Weight1069.97 g/mol
Exact Mass1069.31
IUPAC Name5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOC(=O)CCC(NC(=O)C(Cc1c(C(F)(F)F)n(C)c2ccccc12)NC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)OC)C(=O)CF
InChIInChI=1S/C52H47F4N7O14/c1-63-39-7-5-4-6-29(39)33(46(63)52(54,55)56)20-38(61-47(69)25-8-11-30(34(16-25)51(73)74)45-31-12-9-27(64)18-41(31)77-42-19-28(65)10-13-32(42)45)50(72)59-35(14-15-43(67)75-2)48(70)62-37(17-26-23-57-24-58-26)49(71)60-36(40(66)22-53)21-44(68)76-3/h4-13,16,18-19,23-24,35-38,64H,14-15,17,20-22H2,1-3H3,(H,57,58)(H,59,72)(H,60,71)(H,61,69)(H,62,70)(H,73,74)
InChIKeyZTCDTJIYFHVORU-UHFFFAOYSA-N
XLogP4.30
TPSA307.42 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.97
LogP ≤ 54.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 122503678) is 5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is COC(=O)CCC(NC(=O)C(Cc1c(C(F)(F)F)n(C)c2ccccc12)NC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)OC)C(=O)CF.
What is the InChIKey of 5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is ZTCDTJIYFHVORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47F4N7O14/c1-63-39-7-5-4-6-29(39)33(46(63)52(54,55)56)20-38(61-47(69)25-8-11-30(34(16-25)51(73)74)45-31-12-9-27(64)18-41(31)77-42-19-28(65)10-13-32(42)45)50(72)59-35(14-15-43(67)75-2)48(70)62-37(17-26-23-57-24-58-26)49(71)60-36(40(66)22-53)21-44(68)76-3/h4-13,16,18-19,23-24,35-38,64H,14-15,17,20-22H2,1-3H3,(H,57,58)(H,59,72)(H,60,71)(H,61,69)(H,62,70)(H,73,74).
What are the key properties of 5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1069.97 g/mol, XLogP of 4.30, 21 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[1-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-3-[1-methyl-2-(trifluoromethyl)indol-3-yl]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 122503678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).