5-[[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C55H49N7O8S — CID 118729090

IUPAC5-[[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazine-1-carbothioyl]amino]-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)N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)cc2)n1
InChIInChI=1S/C55H49N7O8S/c1-31-39(7-6-8-44(31)59-50(65)32-9-13-34(14-10-32)55(2,3)4)45-30-60(5)52(67)49(58-45)56-35-15-11-33(12-16-35)51(66)61-23-25-62(26-24-61)54(71)57-36-17-20-40(43(27-36)53(68)69)48-41-21-18-37(63)28-46(41)70-47-29-38(64)19-22-42(47)48/h6-22,27-30,63H,23-26H2,1-5H3,(H,56,58)(H,57,71)(H,59,65)(H,68,69)
InChIKeyGOWLQRSLBZKASM-UHFFFAOYSA-N
MW968.11 g/mol
LogP9.49
Rot. Bonds9

About 5-[[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazine-1-carbothioyl]amino]-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]piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 118729090) has the molecular formula C55H49N7O8S and a molecular weight of 968.11 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]piperazine-1-carbothioyl]amino]-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]piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID118729090
Molecular FormulaC55H49N7O8S
Molecular Weight968.11 g/mol
Exact Mass967.34
IUPAC Name5-[[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazine-1-carbothioyl]amino]-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)N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)cc2)n1
InChIInChI=1S/C55H49N7O8S/c1-31-39(7-6-8-44(31)59-50(65)32-9-13-34(14-10-32)55(2,3)4)45-30-60(5)52(67)49(58-45)56-35-15-11-33(12-16-35)51(66)61-23-25-62(26-24-61)54(71)57-36-17-20-40(43(27-36)53(68)69)48-41-21-18-37(63)28-46(41)70-47-29-38(64)19-22-42(47)48/h6-22,27-30,63H,23-26H2,1-5H3,(H,56,58)(H,57,71)(H,59,65)(H,68,69)
InChIKeyGOWLQRSLBZKASM-UHFFFAOYSA-N
XLogP9.49
TPSA199.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.11
LogP ≤ 59.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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]piperazine-1-carbothioyl]amino]-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]piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 118729090) is 5-[[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazine-1-carbothioyl]amino]-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]piperazine-1-carbothioyl]amino]-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]piperazine-1-carbothioyl]amino]-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)N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)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]piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is GOWLQRSLBZKASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49N7O8S/c1-31-39(7-6-8-44(31)59-50(65)32-9-13-34(14-10-32)55(2,3)4)45-30-60(5)52(67)49(58-45)56-35-15-11-33(12-16-35)51(66)61-23-25-62(26-24-61)54(71)57-36-17-20-40(43(27-36)53(68)69)48-41-21-18-37(63)28-46(41)70-47-29-38(64)19-22-42(47)48/h6-22,27-30,63H,23-26H2,1-5H3,(H,56,58)(H,57,71)(H,59,65)(H,68,69).
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]piperazine-1-carbothioyl]amino]-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]piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 968.11 g/mol, XLogP of 9.49, 9 rotatable bonds, 5 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]piperazine-1-carbothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 118729090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).