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

C20H30NO4PS2 — CID 18448135

IUPAC[3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
SMILESCc1csc(CCCCC(=O)c2ccc(CCC(C)(N)CCP(=O)(O)O)s2)c1
InChIInChI=1S/C20H30NO4PS2/c1-15-13-17(27-14-15)5-3-4-6-18(22)19-8-7-16(28-19)9-10-20(2,21)11-12-26(23,24)25/h7-8,13-14H,3-6,9-12,21H2,1-2H3,(H2,23,24,25)
InChIKeyZDHPZEGQNXVWPV-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.93
Rot. Bonds12

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

[3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid (PubChem CID 18448135) has the molecular formula C20H30NO4PS2 and a molecular weight of 443.57 g/mol. Its IUPAC name is [3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid.

Molecular Properties

Compound Name[3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
PubChem CID18448135
Molecular FormulaC20H30NO4PS2
Molecular Weight443.57 g/mol
Exact Mass443.14
IUPAC Name[3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
SMILESCc1csc(CCCCC(=O)c2ccc(CCC(C)(N)CCP(=O)(O)O)s2)c1
InChIInChI=1S/C20H30NO4PS2/c1-15-13-17(27-14-15)5-3-4-6-18(22)19-8-7-16(28-19)9-10-20(2,21)11-12-26(23,24)25/h7-8,13-14H,3-6,9-12,21H2,1-2H3,(H2,23,24,25)
InChIKeyZDHPZEGQNXVWPV-UHFFFAOYSA-N
XLogP4.93
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 23031289
[3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 18448129
[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
[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031388
5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid
CID 141073841
[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
ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate
CID 10670033
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-(4-methoxyphenyl)pentan-1-one
CID 22279678
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-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid?
The IUPAC name of [3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid (CID 18448135) is [3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid.
What is the SMILES notation for [3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid?
The canonical SMILES for [3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid is Cc1csc(CCCCC(=O)c2ccc(CCC(C)(N)CCP(=O)(O)O)s2)c1.
What is the InChIKey of [3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid?
The InChIKey is ZDHPZEGQNXVWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30NO4PS2/c1-15-13-17(27-14-15)5-3-4-6-18(22)19-8-7-16(28-19)9-10-20(2,21)11-12-26(23,24)25/h7-8,13-14H,3-6,9-12,21H2,1-2H3,(H2,23,24,25).
What are the key properties of [3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid?
[3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid has a molecular weight of 443.57 g/mol, XLogP of 4.93, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid is sourced from PubChem (CID 18448135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).