7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid

C29H42N2O3S — CID 11431986

IUPAC7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid
SMILESCC(CCCO)(CCCNC(=S)NCCCC(C)(CCC(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H42N2O3S/c1-28(19-11-23-32,24-12-5-3-6-13-24)17-9-21-30-27(35)31-22-10-18-29(2,20-16-26(33)34)25-14-7-4-8-15-25/h3-8,12-15,32H,9-11,16-23H2,1-2H3,(H,33,34)(H2,30,31,35)
InChIKeyWRAMIKRAJMNCMS-UHFFFAOYSA-N
MW498.73 g/mol
LogP5.56
Rot. Bonds16

About 7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid

7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid (PubChem CID 11431986) has the molecular formula C29H42N2O3S and a molecular weight of 498.73 g/mol. Its IUPAC name is 7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid.

Molecular Properties

Compound Name7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid
PubChem CID11431986
Molecular FormulaC29H42N2O3S
Molecular Weight498.73 g/mol
Exact Mass498.29
IUPAC Name7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid
SMILESCC(CCCO)(CCCNC(=S)NCCCC(C)(CCC(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H42N2O3S/c1-28(19-11-23-32,24-12-5-3-6-13-24)17-9-21-30-27(35)31-22-10-18-29(2,20-16-26(33)34)25-14-7-4-8-15-25/h3-8,12-15,32H,9-11,16-23H2,1-2H3,(H,33,34)(H2,30,31,35)
InChIKeyWRAMIKRAJMNCMS-UHFFFAOYSA-N
XLogP5.56
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea
CID 11350862
5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid
CID 87985484
4-methyl-4-phenylheptan-1-ol
CID 90978334
1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one
CID 23431379
5-methyl-5,7-diphenylheptanoic acid
CID 148740605
6-amino-5-methyl-5-phenylhexanoic acid
CID 146308084
phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate
CID 11271673
3-methyl-3-phenylpentane-1,5-diol
CID 3019682
7-[(2-methoxy-2-phenylpropanoyl)amino]heptanoic acid
CID 119227666
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228
N-(3-hydroxypropylcarbamothioyl)benzamide
CID 4927187
7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid
CID 18752548

Frequently Asked Questions

What is the IUPAC name of 7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid?
The IUPAC name of 7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid (CID 11431986) is 7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid.
What is the SMILES notation for 7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid?
The canonical SMILES for 7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid is CC(CCCO)(CCCNC(=S)NCCCC(C)(CCC(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of 7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid?
The InChIKey is WRAMIKRAJMNCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O3S/c1-28(19-11-23-32,24-12-5-3-6-13-24)17-9-21-30-27(35)31-22-10-18-29(2,20-16-26(33)34)25-14-7-4-8-15-25/h3-8,12-15,32H,9-11,16-23H2,1-2H3,(H,33,34)(H2,30,31,35).
What are the key properties of 7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid?
7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid has a molecular weight of 498.73 g/mol, XLogP of 5.56, 16 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid is sourced from PubChem (CID 11431986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).