3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate

C27H35N3O5S — CID 4928270

IUPAC3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate
SMILESCC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C27H35N3O5S/c1-20(2)17-19-34-23-15-13-22(14-16-23)26(33)29-30-27(36)28-24(31)11-6-12-25(32)35-18-7-10-21-8-4-3-5-9-21/h3-5,8-9,13-16,20H,6-7,10-12,17-19H2,1-2H3,(H,29,33)(H2,28,30,31,36)
InChIKeyXZYBIEAETXFFPM-UHFFFAOYSA-N
MW513.66 g/mol
LogP4.09
Rot. Bonds13

About 3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate

3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate (PubChem CID 4928270) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is 3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate
PubChem CID4928270
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Name3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate
SMILESCC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C27H35N3O5S/c1-20(2)17-19-34-23-15-13-22(14-16-23)26(33)29-30-27(36)28-24(31)11-6-12-25(32)35-18-7-10-21-8-4-3-5-9-21/h3-5,8-9,13-16,20H,6-7,10-12,17-19H2,1-2H3,(H,29,33)(H2,28,30,31,36)
InChIKeyXZYBIEAETXFFPM-UHFFFAOYSA-N
XLogP4.09
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate
CID 4923632
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
N'-[4-(3-methylbutoxy)benzoyl]-4-(2-phenylethoxy)benzohydrazide
CID 4956685
3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4935034
propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4933378
3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4934944
3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4934972
3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4923542
3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4923544
2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide
CID 4928243
4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4949606
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide
CID 4930298

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate (CID 4928270) is 3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate is CC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate?
The InChIKey is XZYBIEAETXFFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-20(2)17-19-34-23-15-13-22(14-16-23)26(33)29-30-27(36)28-24(31)11-6-12-25(32)35-18-7-10-21-8-4-3-5-9-21/h3-5,8-9,13-16,20H,6-7,10-12,17-19H2,1-2H3,(H,29,33)(H2,28,30,31,36).
What are the key properties of 3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate has a molecular weight of 513.66 g/mol, XLogP of 4.09, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 4928270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).