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

C56H51N7O9S — CID 118729091

IUPAC5-[[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]morpholin-2-yl]methylcarbamothioylamino]-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)N3CCOC(CNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C3)cc2)n1
InChIInChI=1S/C56H51N7O9S/c1-31-40(7-6-8-45(31)61-51(66)32-9-13-34(14-10-32)56(2,3)4)46-30-62(5)53(68)50(60-46)58-35-15-11-33(12-16-35)52(67)63-23-24-71-39(29-63)28-57-55(73)59-36-17-20-41(44(25-36)54(69)70)49-42-21-18-37(64)26-47(42)72-48-27-38(65)19-22-43(48)49/h6-22,25-27,30,39,64H,23-24,28-29H2,1-5H3,(H,58,60)(H,61,66)(H,69,70)(H2,57,59,73)
InChIKeyAOURXVFSQGNTBS-UHFFFAOYSA-N
MW998.13 g/mol
LogP9.16
Rot. Bonds11

About 5-[[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]morpholin-2-yl]methylcarbamothioylamino]-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]morpholin-2-yl]methylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 118729091) has the molecular formula C56H51N7O9S and a molecular weight of 998.13 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]morpholin-2-yl]methylcarbamothioylamino]-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]morpholin-2-yl]methylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID118729091
Molecular FormulaC56H51N7O9S
Molecular Weight998.13 g/mol
Exact Mass997.35
IUPAC Name5-[[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]morpholin-2-yl]methylcarbamothioylamino]-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)N3CCOC(CNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C3)cc2)n1
InChIInChI=1S/C56H51N7O9S/c1-31-40(7-6-8-45(31)61-51(66)32-9-13-34(14-10-32)56(2,3)4)46-30-62(5)53(68)50(60-46)58-35-15-11-33(12-16-35)52(67)63-23-24-71-39(29-63)28-57-55(73)59-36-17-20-41(44(25-36)54(69)70)49-42-21-18-37(64)26-47(42)72-48-27-38(65)19-22-43(48)49/h6-22,25-27,30,39,64H,23-24,28-29H2,1-5H3,(H,58,60)(H,61,66)(H,69,70)(H2,57,59,73)
InChIKeyAOURXVFSQGNTBS-UHFFFAOYSA-N
XLogP9.16
TPSA217.36 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500998.13
LogP ≤ 59.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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]morpholin-2-yl]methylcarbamothioylamino]-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]morpholin-2-yl]methylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 118729091) is 5-[[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]morpholin-2-yl]methylcarbamothioylamino]-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]morpholin-2-yl]methylcarbamothioylamino]-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]morpholin-2-yl]methylcarbamothioylamino]-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)N3CCOC(CNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)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]morpholin-2-yl]methylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is AOURXVFSQGNTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51N7O9S/c1-31-40(7-6-8-45(31)61-51(66)32-9-13-34(14-10-32)56(2,3)4)46-30-62(5)53(68)50(60-46)58-35-15-11-33(12-16-35)52(67)63-23-24-71-39(29-63)28-57-55(73)59-36-17-20-41(44(25-36)54(69)70)49-42-21-18-37(64)26-47(42)72-48-27-38(65)19-22-43(48)49/h6-22,25-27,30,39,64H,23-24,28-29H2,1-5H3,(H,58,60)(H,61,66)(H,69,70)(H2,57,59,73).
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]morpholin-2-yl]methylcarbamothioylamino]-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]morpholin-2-yl]methylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 998.13 g/mol, XLogP of 9.16, 11 rotatable bonds, 6 hydrogen bond donors, and 12 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]morpholin-2-yl]methylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 118729091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).