ethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate

C28H46N2O5 — CID 170115797

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate
SMILESCCOC(=O)CN(CCCCCCCNC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)CC(=O)OCC
InChIInChI=1S/C28H46N2O5/c1-6-34-26(31)20-30(21-27(32)35-7-2)18-12-10-8-9-11-17-29-28(33)23(5)25-15-13-24(14-16-25)19-22(3)4/h13-16,22-23H,6-12,17-21H2,1-5H3,(H,29,33)/t23-/m0/s1
InChIKeyDJSSCMRCFUYXKL-QHCPKHFHSA-N
MW490.69 g/mol
LogP4.48
Rot. Bonds18

About ethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate

ethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate (PubChem CID 170115797) has the molecular formula C28H46N2O5 and a molecular weight of 490.69 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate
PubChem CID170115797
Molecular FormulaC28H46N2O5
Molecular Weight490.69 g/mol
Exact Mass490.34
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate
SMILESCCOC(=O)CN(CCCCCCCNC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)CC(=O)OCC
InChIInChI=1S/C28H46N2O5/c1-6-34-26(31)20-30(21-27(32)35-7-2)18-12-10-8-9-11-17-29-28(33)23(5)25-15-13-24(14-16-25)19-22(3)4/h13-16,22-23H,6-12,17-21H2,1-5H3,(H,29,33)/t23-/m0/s1
InChIKeyDJSSCMRCFUYXKL-QHCPKHFHSA-N
XLogP4.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.69
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate with MolForge

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Related Compounds

2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid
CID 170115875
(2R)-N-[3-(methylamino)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11482780
triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium
CID 22218584
trimethyl-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propyl]azanium
CID 10274425
(2R)-N-[3-(diaminomethylideneamino)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 121452328
(2R)-N-ethyl-2-[4-(2-methylpropyl)phenyl]propanamide;molecular hydrogen
CID 166540473
3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid
CID 85049753
2-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 2736674
N-(3,3-dimethylbutyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 118460057
N-[2-(2-hydroxyethoxy)ethyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 85068622
2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetic acid
CID 101407950
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-phenylethyl)propanamide
CID 1228331

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate (CID 170115797) is ethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate is CCOC(=O)CN(CCCCCCCNC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)CC(=O)OCC.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate?
The InChIKey is DJSSCMRCFUYXKL-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H46N2O5/c1-6-34-26(31)20-30(21-27(32)35-7-2)18-12-10-8-9-11-17-29-28(33)23(5)25-15-13-24(14-16-25)19-22(3)4/h13-16,22-23H,6-12,17-21H2,1-5H3,(H,29,33)/t23-/m0/s1.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate?
ethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate has a molecular weight of 490.69 g/mol, XLogP of 4.48, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)-[7-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]heptyl]amino]acetate is sourced from PubChem (CID 170115797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).