5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C43H45N7O9S — CID 5497211

IUPAC5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)NCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C43H45N7O9S/c1-56-35-18-24(17-25-23-48-42(45)50-40(25)44)19-36(57-2)39(35)58-16-6-3-7-37(53)46-14-4-5-15-47-43(60)49-26-8-11-29(32(20-26)41(54)55)38-30-12-9-27(51)21-33(30)59-34-22-28(52)10-13-31(34)38/h8-13,18-23,51H,3-7,14-17H2,1-2H3,(H,46,53)(H,54,55)(H2,47,49,60)(H4,44,45,48,50)
InChIKeyIXYCTOSKDBUYRM-UHFFFAOYSA-N
MW835.94 g/mol
LogP5.96
Rot. Bonds18

About 5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 5497211) has the molecular formula C43H45N7O9S and a molecular weight of 835.94 g/mol. Its IUPAC name is 5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID5497211
Molecular FormulaC43H45N7O9S
Molecular Weight835.94 g/mol
Exact Mass835.30
IUPAC Name5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)NCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C43H45N7O9S/c1-56-35-18-24(17-25-23-48-42(45)50-40(25)44)19-36(57-2)39(35)58-16-6-3-7-37(53)46-14-4-5-15-47-43(60)49-26-8-11-29(32(20-26)41(54)55)38-30-12-9-27(51)21-33(30)59-34-22-28(52)10-13-31(34)38/h8-13,18-23,51H,3-7,14-17H2,1-2H3,(H,46,53)(H,54,55)(H2,47,49,60)(H4,44,45,48,50)
InChIKeyIXYCTOSKDBUYRM-UHFFFAOYSA-N
XLogP5.96
TPSA246.41 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500835.94
LogP ≤ 55.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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'}

Analyze 5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Related Compounds

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CID 118860576
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CID 25007278
CID 25007278
CID 118860574
CID 118860574
CID 118860575
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CID 118860814
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CID 118860815
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CID 132048712
CID 132048712
CID 158469726
CID 158469726

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 5497211) is 5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)NCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is IXYCTOSKDBUYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N7O9S/c1-56-35-18-24(17-25-23-48-42(45)50-40(25)44)19-36(57-2)39(35)58-16-6-3-7-37(53)46-14-4-5-15-47-43(60)49-26-8-11-29(32(20-26)41(54)55)38-30-12-9-27(51)21-33(30)59-34-22-28(52)10-13-31(34)38/h8-13,18-23,51H,3-7,14-17H2,1-2H3,(H,46,53)(H,54,55)(H2,47,49,60)(H4,44,45,48,50).
What are the key properties of 5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 835.94 g/mol, XLogP of 5.96, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 5497211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).