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

C55H51N7O8S — CID 118729088

IUPAC5-[4-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]butylcarbamothioylamino]-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)NCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIInChI=1S/C55H51N7O8S/c1-31-39(9-8-10-44(31)61-51(66)33-11-15-34(16-12-33)55(2,3)4)45-30-62(5)52(67)49(60-45)58-35-17-13-32(14-18-35)50(65)56-25-6-7-26-57-54(71)59-36-19-22-40(43(27-36)53(68)69)48-41-23-20-37(63)28-46(41)70-47-29-38(64)21-24-42(47)48/h8-24,27-30,63H,6-7,25-26H2,1-5H3,(H,56,65)(H,58,60)(H,61,66)(H,68,69)(H2,57,59,71)
InChIKeyXDBURBJSGGQIIE-UHFFFAOYSA-N
MW970.12 g/mol
LogP9.83
Rot. Bonds14

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

5-[4-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 118729088) has the molecular formula C55H51N7O8S and a molecular weight of 970.12 g/mol. Its IUPAC name is 5-[4-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[4-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID118729088
Molecular FormulaC55H51N7O8S
Molecular Weight970.12 g/mol
Exact Mass969.35
IUPAC Name5-[4-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]butylcarbamothioylamino]-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)NCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIInChI=1S/C55H51N7O8S/c1-31-39(9-8-10-44(31)61-51(66)33-11-15-34(16-12-33)55(2,3)4)45-30-62(5)52(67)49(60-45)58-35-17-13-32(14-18-35)50(65)56-25-6-7-26-57-54(71)59-36-19-22-40(43(27-36)53(68)69)48-41-23-20-37(63)28-46(41)70-47-29-38(64)21-24-42(47)48/h8-24,27-30,63H,6-7,25-26H2,1-5H3,(H,56,65)(H,58,60)(H,61,66)(H,68,69)(H2,57,59,71)
InChIKeyXDBURBJSGGQIIE-UHFFFAOYSA-N
XLogP9.83
TPSA216.92 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500970.12
LogP ≤ 59.83
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-[4-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[4-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 118729088) is 5-[4-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[4-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[4-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]butylcarbamothioylamino]-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)NCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1.
What is the InChIKey of 5-[4-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is XDBURBJSGGQIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51N7O8S/c1-31-39(9-8-10-44(31)61-51(66)33-11-15-34(16-12-33)55(2,3)4)45-30-62(5)52(67)49(60-45)58-35-17-13-32(14-18-35)50(65)56-25-6-7-26-57-54(71)59-36-19-22-40(43(27-36)53(68)69)48-41-23-20-37(63)28-46(41)70-47-29-38(64)21-24-42(47)48/h8-24,27-30,63H,6-7,25-26H2,1-5H3,(H,56,65)(H,58,60)(H,61,66)(H,68,69)(H2,57,59,71).
What are the key properties of 5-[4-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[4-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 970.12 g/mol, XLogP of 9.83, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]amino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 118729088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).