benzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate

C34H46N2O8 — CID 139298687

IUPACbenzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate
SMILESO=C(CCOCCCNC(=O)C1CCCC(C(=O)NCCOCCC(=O)OCc2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C34H46N2O8/c37-31(43-25-27-9-3-1-4-10-27)17-22-41-21-8-19-35-33(39)29-13-7-14-30(16-15-29)34(40)36-20-24-42-23-18-32(38)44-26-28-11-5-2-6-12-28/h1-6,9-12,29-30H,7-8,13-26H2,(H,35,39)(H,36,40)
InChIKeyOTVQXRLBZBLEMY-UHFFFAOYSA-N
MW610.75 g/mol
LogP4.11
Rot. Bonds19

About benzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate

benzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate (PubChem CID 139298687) has the molecular formula C34H46N2O8 and a molecular weight of 610.75 g/mol. Its IUPAC name is benzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate.

Molecular Properties

Compound Namebenzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate
PubChem CID139298687
Molecular FormulaC34H46N2O8
Molecular Weight610.75 g/mol
Exact Mass610.33
IUPAC Namebenzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate
SMILESO=C(CCOCCCNC(=O)C1CCCC(C(=O)NCCOCCC(=O)OCc2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C34H46N2O8/c37-31(43-25-27-9-3-1-4-10-27)17-22-41-21-8-19-35-33(39)29-13-7-14-30(16-15-29)34(40)36-20-24-42-23-18-32(38)44-26-28-11-5-2-6-12-28/h1-6,9-12,29-30H,7-8,13-26H2,(H,35,39)(H,36,40)
InChIKeyOTVQXRLBZBLEMY-UHFFFAOYSA-N
XLogP4.11
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.75
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate with MolForge

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Related Compounds

benzyl 2-(cyclopropanecarbonylamino)acetate
CID 26878245
N-(2-phenoxyethyl)cyclopentanecarboxamide
CID 30349598
4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid
CID 146657056
N-(2-phenylmethoxyethyl)piperidine-4-carboxamide
CID 89441554
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
N-(2-phenoxyethyl)cyclohexanecarboxamide
CID 2298971
benzyl 3-[[(3R)-pyrrolidine-3-carbonyl]amino]propanoate
CID 54157501
benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate
CID 163562316
N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]cyclobutanecarboxamide
CID 119338181
(3R)-1-acetyl-N-(2-phenylmethoxyethyl)piperidine-3-carboxamide
CID 97197580
N-[3-(2-bromoethoxy)propyl]cycloheptanecarboxamide
CID 106307600
N-[3-[benzyl(methyl)amino]propyl]cyclopentanecarboxamide
CID 110461342

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate?
The IUPAC name of benzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate (CID 139298687) is benzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate.
What is the SMILES notation for benzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate?
The canonical SMILES for benzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate is O=C(CCOCCCNC(=O)C1CCCC(C(=O)NCCOCCC(=O)OCc2ccccc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate?
The InChIKey is OTVQXRLBZBLEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O8/c37-31(43-25-27-9-3-1-4-10-27)17-22-41-21-8-19-35-33(39)29-13-7-14-30(16-15-29)34(40)36-20-24-42-23-18-32(38)44-26-28-11-5-2-6-12-28/h1-6,9-12,29-30H,7-8,13-26H2,(H,35,39)(H,36,40).
What are the key properties of benzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate?
benzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate has a molecular weight of 610.75 g/mol, XLogP of 4.11, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[[4-[2-(3-oxo-3-phenylmethoxypropoxy)ethylcarbamoyl]cycloheptanecarbonyl]amino]propoxy]propanoate is sourced from PubChem (CID 139298687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).