5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C57H55N7O10S — CID 118729089

IUPAC5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCOCCOCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIInChI=1S/C57H55N7O10S/c1-33-41(7-6-8-46(33)63-53(68)35-9-13-36(14-10-35)57(2,3)4)47-32-64(5)54(69)51(62-47)60-37-15-11-34(12-16-37)52(67)58-23-25-72-27-28-73-26-24-59-56(75)61-38-17-20-42(45(29-38)55(70)71)50-43-21-18-39(65)30-48(43)74-49-31-40(66)19-22-44(49)50/h6-22,29-32,65H,23-28H2,1-5H3,(H,58,67)(H,60,62)(H,63,68)(H,70,71)(H2,59,61,75)
InChIKeyZQADIWXHQYQOOA-UHFFFAOYSA-N
MW1030.17 g/mol
LogP9.08
Rot. Bonds18

About 5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 118729089) has the molecular formula C57H55N7O10S and a molecular weight of 1030.17 g/mol. Its IUPAC name is 5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID118729089
Molecular FormulaC57H55N7O10S
Molecular Weight1030.17 g/mol
Exact Mass1029.37
IUPAC Name5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCOCCOCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIInChI=1S/C57H55N7O10S/c1-33-41(7-6-8-46(33)63-53(68)35-9-13-36(14-10-35)57(2,3)4)47-32-64(5)54(69)51(62-47)60-37-15-11-34(12-16-37)52(67)58-23-25-72-27-28-73-26-24-59-56(75)61-38-17-20-42(45(29-38)55(70)71)50-43-21-18-39(65)30-48(43)74-49-31-40(66)19-22-44(49)50/h6-22,29-32,65H,23-28H2,1-5H3,(H,58,67)(H,60,62)(H,63,68)(H,70,71)(H2,59,61,75)
InChIKeyZQADIWXHQYQOOA-UHFFFAOYSA-N
XLogP9.08
TPSA235.38 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001030.17
LogP ≤ 59.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 118729089) is 5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCOCCOCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1.
What is the InChIKey of 5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is ZQADIWXHQYQOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55N7O10S/c1-33-41(7-6-8-46(33)63-53(68)35-9-13-36(14-10-35)57(2,3)4)47-32-64(5)54(69)51(62-47)60-37-15-11-34(12-16-37)52(67)58-23-25-72-27-28-73-26-24-59-56(75)61-38-17-20-42(45(29-38)55(70)71)50-43-21-18-39(65)30-48(43)74-49-31-40(66)19-22-44(49)50/h6-22,29-32,65H,23-28H2,1-5H3,(H,58,67)(H,60,62)(H,63,68)(H,70,71)(H2,59,61,75).
What are the key properties of 5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1030.17 g/mol, XLogP of 9.08, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 118729089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).