2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid

C60H57F3N8O15 — CID 122503677

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid
SMILESCOC(=O)CCC(NC(=O)C(Cc1c(C(F)(F)F)n(C)c2ccccc12)NCCNC(=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)COc1ccccc1
InChIInChI=1S/C60H57F3N8O15/c1-71-47-12-8-7-11-37(47)41(54(71)60(61,62)63)27-45(65-21-22-66-55(77)32-13-16-38(42(23-32)59(81)82)53-39-17-14-34(72)25-49(39)86-50-26-35(73)15-18-40(50)53)57(79)68-43(19-20-51(75)83-2)56(78)70-46(24-33-29-64-31-67-33)58(80)69-44(28-52(76)84-3)48(74)30-85-36-9-5-4-6-10-36/h4-18,23,25-26,29,31,43-46,65,72H,19-22,24,27-28,30H2,1-3H3,(H,64,67)(H,66,77)(H,68,79)(H,69,80)(H,70,78)(H,81,82)
InChIKeyUAMHDMJGFUJLDX-UHFFFAOYSA-N
MW1187.15 g/mol
LogP4.99
Rot. Bonds26

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid (PubChem CID 122503677) has the molecular formula C60H57F3N8O15 and a molecular weight of 1187.15 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid
PubChem CID122503677
Molecular FormulaC60H57F3N8O15
Molecular Weight1187.15 g/mol
Exact Mass1186.39
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid
SMILESCOC(=O)CCC(NC(=O)C(Cc1c(C(F)(F)F)n(C)c2ccccc12)NCCNC(=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)COc1ccccc1
InChIInChI=1S/C60H57F3N8O15/c1-71-47-12-8-7-11-37(47)41(54(71)60(61,62)63)27-45(65-21-22-66-55(77)32-13-16-38(42(23-32)59(81)82)53-39-17-14-34(72)25-49(39)86-50-26-35(73)15-18-40(50)53)57(79)68-43(19-20-51(75)83-2)56(78)70-46(24-33-29-64-31-67-33)58(80)69-44(28-52(76)84-3)48(74)30-85-36-9-5-4-6-10-36/h4-18,23,25-26,29,31,43-46,65,72H,19-22,24,27-28,30H2,1-3H3,(H,64,67)(H,66,77)(H,68,79)(H,69,80)(H,70,78)(H,81,82)
InChIKeyUAMHDMJGFUJLDX-UHFFFAOYSA-N
XLogP4.99
TPSA328.68 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.15
LogP ≤ 54.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid with MolForge

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Related Compounds

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CID 137647238
CID 137651037
CID 137651037
CID 137656776
CID 137656776
CID 137661214
CID 137661214
CID 162644425
CID 162644425
CID 162664567
CID 162664567
CID 162665028
CID 162665028
CID 162667889
CID 162667889

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid (CID 122503677) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid is COC(=O)CCC(NC(=O)C(Cc1c(C(F)(F)F)n(C)c2ccccc12)NCCNC(=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)COc1ccccc1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid?
The InChIKey is UAMHDMJGFUJLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57F3N8O15/c1-71-47-12-8-7-11-37(47)41(54(71)60(61,62)63)27-45(65-21-22-66-55(77)32-13-16-38(42(23-32)59(81)82)53-39-17-14-34(72)25-49(39)86-50-26-35(73)15-18-40(50)53)57(79)68-43(19-20-51(75)83-2)56(78)70-46(24-33-29-64-31-67-33)58(80)69-44(28-52(76)84-3)48(74)30-85-36-9-5-4-6-10-36/h4-18,23,25-26,29,31,43-46,65,72H,19-22,24,27-28,30H2,1-3H3,(H,64,67)(H,66,77)(H,68,79)(H,69,80)(H,70,78)(H,81,82).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid has a molecular weight of 1187.15 g/mol, XLogP of 4.99, 26 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[1-[[1-[[3-(1H-imidazol-5-yl)-1-[(1-methoxy-1,4-dioxo-5-phenoxypentan-3-yl)amino]-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]amino]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 122503677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).