methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate

C24H30N2O4 — CID 59687104

IUPACmethyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate
SMILESCOC(=O)CCCCCN(CCCc1ccccc1)C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C24H30N2O4/c1-30-22(27)17-9-4-10-18-26(19-11-14-20-12-5-2-6-13-20)24(29)25-23(28)21-15-7-3-8-16-21/h2-3,5-8,12-13,15-16H,4,9-11,14,17-19H2,1H3,(H,25,28,29)
InChIKeySVXNYYGLTHDHOA-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.20
Rot. Bonds11

About methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate

methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate (PubChem CID 59687104) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate
PubChem CID59687104
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namemethyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate
SMILESCOC(=O)CCCCCN(CCCc1ccccc1)C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C24H30N2O4/c1-30-22(27)17-9-4-10-18-26(19-11-14-20-12-5-2-6-13-20)24(29)25-23(28)21-15-7-3-8-16-21/h2-3,5-8,12-13,15-16H,4,9-11,14,17-19H2,1H3,(H,25,28,29)
InChIKeySVXNYYGLTHDHOA-UHFFFAOYSA-N
XLogP4.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(4-fluoro-3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]pentanoate
CID 131988415
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate
CID 42702284
methyl 5-[[4-(2-hydroxyethoxy)-3,5-dimethoxybenzoyl]-(3-phenylpropyl)amino]pentanoate
CID 138559061
methyl 3-[ethyl(4-phenylbutyl)amino]propanoate
CID 114334479
benzamide;methyl 3-phenylpropanoate
CID 154677392
methyl 6-(N-acetylanilino)hexanoate
CID 14219907
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
methyl 2-[methyl(3-phenylpropyl)amino]acetate
CID 60697820
2-amino-N-(2-methoxyethyl)-N-(3-phenylpropyl)acetamide
CID 119307588

Frequently Asked Questions

What is the IUPAC name of methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate?
The IUPAC name of methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate (CID 59687104) is methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate?
The canonical SMILES for methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate is COC(=O)CCCCCN(CCCc1ccccc1)C(=O)NC(=O)c1ccccc1.
What is the InChIKey of methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate?
The InChIKey is SVXNYYGLTHDHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-30-22(27)17-9-4-10-18-26(19-11-14-20-12-5-2-6-13-20)24(29)25-23(28)21-15-7-3-8-16-21/h2-3,5-8,12-13,15-16H,4,9-11,14,17-19H2,1H3,(H,25,28,29).
What are the key properties of methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate?
methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate has a molecular weight of 410.51 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate is sourced from PubChem (CID 59687104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).