3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate

C32H44N2O8 — CID 161255572

IUPAC3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate
SMILESO=C(CCCCCCCNC(=O)OCCCOC(=O)NCc1ccccc1)OCCCOC(=O)CCc1ccccc1
InChIInChI=1S/C32H44N2O8/c35-29(39-22-12-23-40-30(36)20-19-27-14-6-4-7-15-27)18-10-2-1-3-11-21-33-31(37)41-24-13-25-42-32(38)34-26-28-16-8-5-9-17-28/h4-9,14-17H,1-3,10-13,18-26H2,(H,33,37)(H,34,38)
InChIKeyYICWRPHKJKPACA-UHFFFAOYSA-N
MW584.71 g/mol
LogP5.48
Rot. Bonds21

About 3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate

3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate (PubChem CID 161255572) has the molecular formula C32H44N2O8 and a molecular weight of 584.71 g/mol. Its IUPAC name is 3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate.

Molecular Properties

Compound Name3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate
PubChem CID161255572
Molecular FormulaC32H44N2O8
Molecular Weight584.71 g/mol
Exact Mass584.31
IUPAC Name3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate
SMILESO=C(CCCCCCCNC(=O)OCCCOC(=O)NCc1ccccc1)OCCCOC(=O)CCc1ccccc1
InChIInChI=1S/C32H44N2O8/c35-29(39-22-12-23-40-30(36)20-19-27-14-6-4-7-15-27)18-10-2-1-3-11-21-33-31(37)41-24-13-25-42-32(38)34-26-28-16-8-5-9-17-28/h4-9,14-17H,1-3,10-13,18-26H2,(H,33,37)(H,34,38)
InChIKeyYICWRPHKJKPACA-UHFFFAOYSA-N
XLogP5.48
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate
CID 159969461
bis(3-phenylpropyl) decanedioate
CID 91710064
2-phenylethyl 4-(ethoxycarbonylamino)butanoate
CID 155528257
2-phenylethyl N-(4-phenylbutyl)carbamate
CID 23058488
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320
butyl N-(5-phenylpentyl)carbamate
CID 69404409
bis(3-phenylpropyl) hexanedioate
CID 59854363
decyl N-(4-phenylbutyl)carbamate
CID 101211373
5-phenylpentyl N-[(4-chlorophenyl)methyl]carbamate
CID 6711074
2-(phenylcarbamoyloxy)ethyl 4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate
CID 158664121
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate?
The IUPAC name of 3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate (CID 161255572) is 3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate.
What is the SMILES notation for 3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate?
The canonical SMILES for 3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate is O=C(CCCCCCCNC(=O)OCCCOC(=O)NCc1ccccc1)OCCCOC(=O)CCc1ccccc1.
What is the InChIKey of 3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate?
The InChIKey is YICWRPHKJKPACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O8/c35-29(39-22-12-23-40-30(36)20-19-27-14-6-4-7-15-27)18-10-2-1-3-11-21-33-31(37)41-24-13-25-42-32(38)34-26-28-16-8-5-9-17-28/h4-9,14-17H,1-3,10-13,18-26H2,(H,33,37)(H,34,38).
What are the key properties of 3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate?
3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate has a molecular weight of 584.71 g/mol, XLogP of 5.48, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate is sourced from PubChem (CID 161255572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).