3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate

C24H29N3O7S — CID 4934972

IUPAC3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate
SMILESCOc1cc(C(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C24H29N3O7S/c1-31-18-14-17(15-19(32-2)22(18)33-3)23(30)26-27-24(35)25-20(28)11-12-21(29)34-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,26,30)(H2,25,27,28,35)
InChIKeyVYEARKBNNLFZHG-UHFFFAOYSA-N
MW503.58 g/mol
LogP2.30
Rot. Bonds11

About 3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate

3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate (PubChem CID 4934972) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate
PubChem CID4934972
Molecular FormulaC24H29N3O7S
Molecular Weight503.58 g/mol
Exact Mass503.17
IUPAC Name3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate
SMILESCOc1cc(C(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C24H29N3O7S/c1-31-18-14-17(15-19(32-2)22(18)33-3)23(30)26-27-24(35)25-20(28)11-12-21(29)34-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,26,30)(H2,25,27,28,35)
InChIKeyVYEARKBNNLFZHG-UHFFFAOYSA-N
XLogP2.30
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate with MolForge

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Related Compounds

3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4935034
2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 17339002
3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4934944
3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate
CID 4934519
3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4928270
3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4934930
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4923542
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695
propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4933378

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate?
The IUPAC name of 3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate (CID 4934972) is 3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate.
What is the SMILES notation for 3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate?
The canonical SMILES for 3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate is COc1cc(C(=O)NNC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate?
The InChIKey is VYEARKBNNLFZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-31-18-14-17(15-19(32-2)22(18)33-3)23(30)26-27-24(35)25-20(28)11-12-21(29)34-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,26,30)(H2,25,27,28,35).
What are the key properties of 3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate?
3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate has a molecular weight of 503.58 g/mol, XLogP of 2.30, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate is sourced from PubChem (CID 4934972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).