3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate

C29H31N3O5S — CID 4923632

IUPAC3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate
SMILESO=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C29H31N3O5S/c33-26(14-7-15-28(35)36-20-8-11-22-9-3-1-4-10-22)30-29(38)32-31-27(34)21-37-25-18-16-24(17-19-25)23-12-5-2-6-13-23/h1-6,9-10,12-13,16-19H,7-8,11,14-15,20-21H2,(H,31,34)(H2,30,32,33,38)
InChIKeyOPJOBHJCRYRDTQ-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.10
Rot. Bonds12

About 3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate

3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate (PubChem CID 4923632) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is 3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate
PubChem CID4923632
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC Name3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate
SMILESO=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C29H31N3O5S/c33-26(14-7-15-28(35)36-20-8-11-22-9-3-1-4-10-22)30-29(38)32-31-27(34)21-37-25-18-16-24(17-19-25)23-12-5-2-6-13-23/h1-6,9-10,12-13,16-19H,7-8,11,14-15,20-21H2,(H,31,34)(H2,30,32,33,38)
InChIKeyOPJOBHJCRYRDTQ-UHFFFAOYSA-N
XLogP4.10
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.10
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-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4923544
3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4923542
3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4928270
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate
CID 4928162
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate
CID 4923420
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate?
The IUPAC name of 3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate (CID 4923632) is 3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate.
What is the SMILES notation for 3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate?
The canonical SMILES for 3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate is O=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate?
The InChIKey is OPJOBHJCRYRDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c33-26(14-7-15-28(35)36-20-8-11-22-9-3-1-4-10-22)30-29(38)32-31-27(34)21-37-25-18-16-24(17-19-25)23-12-5-2-6-13-23/h1-6,9-10,12-13,16-19H,7-8,11,14-15,20-21H2,(H,31,34)(H2,30,32,33,38).
What are the key properties of 3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate?
3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate has a molecular weight of 533.65 g/mol, XLogP of 4.10, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate is sourced from PubChem (CID 4923632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).