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

C54H49N7O8S — CID 118728083

IUPAC5-[3-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]propylcarbamothioylamino]-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)NCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIInChI=1S/C54H49N7O8S/c1-30-38(8-6-9-43(30)60-50(65)32-10-14-33(15-11-32)54(2,3)4)44-29-61(5)51(66)48(59-44)57-34-16-12-31(13-17-34)49(64)55-24-7-25-56-53(70)58-35-18-21-39(42(26-35)52(67)68)47-40-22-19-36(62)27-45(40)69-46-28-37(63)20-23-41(46)47/h6,8-23,26-29,62H,7,24-25H2,1-5H3,(H,55,64)(H,57,59)(H,60,65)(H,67,68)(H2,56,58,70)
InChIKeyJPJLPHFCQVSFAD-UHFFFAOYSA-N
MW956.09 g/mol
LogP9.44
Rot. Bonds13

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

5-[3-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 118728083) has the molecular formula C54H49N7O8S and a molecular weight of 956.09 g/mol. Its IUPAC name is 5-[3-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[3-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID118728083
Molecular FormulaC54H49N7O8S
Molecular Weight956.09 g/mol
Exact Mass955.34
IUPAC Name5-[3-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]propylcarbamothioylamino]-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)NCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIInChI=1S/C54H49N7O8S/c1-30-38(8-6-9-43(30)60-50(65)32-10-14-33(15-11-32)54(2,3)4)44-29-61(5)51(66)48(59-44)57-34-16-12-31(13-17-34)49(64)55-24-7-25-56-53(70)58-35-18-21-39(42(26-35)52(67)68)47-40-22-19-36(62)27-45(40)69-46-28-37(63)20-23-41(46)47/h6,8-23,26-29,62H,7,24-25H2,1-5H3,(H,55,64)(H,57,59)(H,60,65)(H,67,68)(H2,56,58,70)
InChIKeyJPJLPHFCQVSFAD-UHFFFAOYSA-N
XLogP9.44
TPSA216.92 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500956.09
LogP ≤ 59.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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-[3-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[3-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 118728083) is 5-[3-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[3-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[3-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]propylcarbamothioylamino]-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)NCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1.
What is the InChIKey of 5-[3-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is JPJLPHFCQVSFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49N7O8S/c1-30-38(8-6-9-43(30)60-50(65)32-10-14-33(15-11-32)54(2,3)4)44-29-61(5)51(66)48(59-44)57-34-16-12-31(13-17-34)49(64)55-24-7-25-56-53(70)58-35-18-21-39(42(26-35)52(67)68)47-40-22-19-36(62)27-45(40)69-46-28-37(63)20-23-41(46)47/h6,8-23,26-29,62H,7,24-25H2,1-5H3,(H,55,64)(H,57,59)(H,60,65)(H,67,68)(H2,56,58,70).
What are the key properties of 5-[3-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[3-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 956.09 g/mol, XLogP of 9.44, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 118728083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).