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

C53H47N7O8S — CID 118728082

IUPAC5-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]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)NCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIInChI=1S/C53H47N7O8S/c1-29-37(7-6-8-42(29)59-49(64)31-9-13-32(14-10-31)53(2,3)4)43-28-60(5)50(65)47(58-43)56-33-15-11-30(12-16-33)48(63)54-23-24-55-52(69)57-34-17-20-38(41(25-34)51(66)67)46-39-21-18-35(61)26-44(39)68-45-27-36(62)19-22-40(45)46/h6-22,25-28,61H,23-24H2,1-5H3,(H,54,63)(H,56,58)(H,59,64)(H,66,67)(H2,55,57,69)
InChIKeyMBSQQFINRIFQBO-UHFFFAOYSA-N
MW942.07 g/mol
LogP9.05
Rot. Bonds12

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

5-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 118728082) has the molecular formula C53H47N7O8S and a molecular weight of 942.07 g/mol. Its IUPAC name is 5-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID118728082
Molecular FormulaC53H47N7O8S
Molecular Weight942.07 g/mol
Exact Mass941.32
IUPAC Name5-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]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)NCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIInChI=1S/C53H47N7O8S/c1-29-37(7-6-8-42(29)59-49(64)31-9-13-32(14-10-31)53(2,3)4)43-28-60(5)50(65)47(58-43)56-33-15-11-30(12-16-33)48(63)54-23-24-55-52(69)57-34-17-20-38(41(25-34)51(66)67)46-39-21-18-35(61)26-44(39)68-45-27-36(62)19-22-40(45)46/h6-22,25-28,61H,23-24H2,1-5H3,(H,54,63)(H,56,58)(H,59,64)(H,66,67)(H2,55,57,69)
InChIKeyMBSQQFINRIFQBO-UHFFFAOYSA-N
XLogP9.05
TPSA216.92 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500942.07
LogP ≤ 59.05
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-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 118728082) is 5-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]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)NCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1.
What is the InChIKey of 5-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is MBSQQFINRIFQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47N7O8S/c1-29-37(7-6-8-42(29)59-49(64)31-9-13-32(14-10-31)53(2,3)4)43-28-60(5)50(65)47(58-43)56-33-15-11-30(12-16-33)48(63)54-23-24-55-52(69)57-34-17-20-38(41(25-34)51(66)67)46-39-21-18-35(61)26-44(39)68-45-27-36(62)19-22-40(45)46/h6-22,25-28,61H,23-24H2,1-5H3,(H,54,63)(H,56,58)(H,59,64)(H,66,67)(H2,55,57,69).
What are the key properties of 5-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 942.07 g/mol, XLogP of 9.05, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 118728082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).