[3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid

C24H36NO7PS — CID 18448129

IUPAC[3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
SMILESCOc1cc(CCCCC(=O)c2ccc(CCC(C)(N)CCP(=O)(O)O)s2)cc(OC)c1OC
InChIInChI=1S/C24H36NO7PS/c1-24(25,13-14-33(27,28)29)12-11-18-9-10-22(34-18)19(26)8-6-5-7-17-15-20(30-2)23(32-4)21(16-17)31-3/h9-10,15-16H,5-8,11-14,25H2,1-4H3,(H2,27,28,29)
InChIKeyUREPIZOYLCDQAK-UHFFFAOYSA-N
MW513.59 g/mol
LogP4.59
Rot. Bonds15

About [3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid

[3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid (PubChem CID 18448129) has the molecular formula C24H36NO7PS and a molecular weight of 513.59 g/mol. Its IUPAC name is [3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid.

Molecular Properties

Compound Name[3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
PubChem CID18448129
Molecular FormulaC24H36NO7PS
Molecular Weight513.59 g/mol
Exact Mass513.20
IUPAC Name[3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
SMILESCOc1cc(CCCCC(=O)c2ccc(CCC(C)(N)CCP(=O)(O)O)s2)cc(OC)c1OC
InChIInChI=1S/C24H36NO7PS/c1-24(25,13-14-33(27,28)29)12-11-18-9-10-22(34-18)19(26)8-6-5-7-17-15-20(30-2)23(32-4)21(16-17)31-3/h9-10,15-16H,5-8,11-14,25H2,1-4H3,(H2,27,28,29)
InChIKeyUREPIZOYLCDQAK-UHFFFAOYSA-N
XLogP4.59
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 18448135
[3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
CID 18448125
[3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 23031504
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 22279678
[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031388
[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10003519
[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031434
5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid
CID 141073841
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one
CID 22279850
[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate
CID 11711848
5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one
CID 22279783
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid?
The IUPAC name of [3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid (CID 18448129) is [3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid.
What is the SMILES notation for [3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid?
The canonical SMILES for [3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid is COc1cc(CCCCC(=O)c2ccc(CCC(C)(N)CCP(=O)(O)O)s2)cc(OC)c1OC.
What is the InChIKey of [3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid?
The InChIKey is UREPIZOYLCDQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36NO7PS/c1-24(25,13-14-33(27,28)29)12-11-18-9-10-22(34-18)19(26)8-6-5-7-17-15-20(30-2)23(32-4)21(16-17)31-3/h9-10,15-16H,5-8,11-14,25H2,1-4H3,(H2,27,28,29).
What are the key properties of [3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid?
[3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid has a molecular weight of 513.59 g/mol, XLogP of 4.59, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid is sourced from PubChem (CID 18448129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).