ethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate

C33H40N2O4 — CID 42638068

IUPACethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate
SMILESCCOC(=O)CCCCCC(=O)N(CCc1ccccc1)C(Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C33H40N2O4/c1-2-39-32(37)22-14-6-13-21-31(36)35(24-23-27-15-7-3-8-16-27)30(25-28-17-9-4-10-18-28)33(38)34-26-29-19-11-5-12-20-29/h3-5,7-12,15-20,30H,2,6,13-14,21-26H2,1H3,(H,34,38)
InChIKeyXIIBYMINMIEOSU-UHFFFAOYSA-N
MW528.69 g/mol
LogP5.50
Rot. Bonds16

About ethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate

ethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate (PubChem CID 42638068) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is ethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate
PubChem CID42638068
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Nameethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate
SMILESCCOC(=O)CCCCCC(=O)N(CCc1ccccc1)C(Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C33H40N2O4/c1-2-39-32(37)22-14-6-13-21-31(36)35(24-23-27-15-7-3-8-16-27)30(25-28-17-9-4-10-18-28)33(38)34-26-29-19-11-5-12-20-29/h3-5,7-12,15-20,30H,2,6,13-14,21-26H2,1H3,(H,34,38)
InChIKeyXIIBYMINMIEOSU-UHFFFAOYSA-N
XLogP5.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate
CID 101424212
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214141
2-[benzyl(3-phenylpropanoyl)amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 133214149
2-[butanoyl(2-phenylethyl)amino]-N-propylbutanamide
CID 132650766
ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride
CID 119290928
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738
(2R)-N-(2-methylpropyl)-2-[2-phenylethyl(3-phenylpropanoyl)amino]butanamide
CID 100509553
N-(2-methylpropyl)-2-[2-phenylethyl(3-phenylpropanoyl)amino]butanamide
CID 132704439
ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100603460
(2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100585894
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate?
The IUPAC name of ethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate (CID 42638068) is ethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate.
What is the SMILES notation for ethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate?
The canonical SMILES for ethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate is CCOC(=O)CCCCCC(=O)N(CCc1ccccc1)C(Cc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of ethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate?
The InChIKey is XIIBYMINMIEOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-2-39-32(37)22-14-6-13-21-31(36)35(24-23-27-15-7-3-8-16-27)30(25-28-17-9-4-10-18-28)33(38)34-26-29-19-11-5-12-20-29/h3-5,7-12,15-20,30H,2,6,13-14,21-26H2,1H3,(H,34,38).
What are the key properties of ethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate?
ethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate has a molecular weight of 528.69 g/mol, XLogP of 5.50, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-(2-phenylethyl)amino]-7-oxoheptanoate is sourced from PubChem (CID 42638068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).