diethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate

C33H50N2O8 — CID 101401337

IUPACdiethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate
SMILESCCOC(=O)C(OCC)(OCC)[C@@H](C[C@@H](c1ccccc1)C(OCC)(OCC)C(=O)OCC)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C33H50N2O8/c1-9-38-30(36)32(40-11-3,41-12-4)28(25-18-16-15-17-19-25)24-29(34-26-20-22-27(23-21-26)35(7)8)33(42-13-5,43-14-6)31(37)39-10-2/h15-23,28-29,34H,9-14,24H2,1-8H3/t28-,29+/m0/s1
InChIKeyRBNTVTDXELZXRF-URLMMPGGSA-N
MW602.77 g/mol
LogP5.37
Rot. Bonds20

About diethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate

diethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate (PubChem CID 101401337) has the molecular formula C33H50N2O8 and a molecular weight of 602.77 g/mol. Its IUPAC name is diethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate.

Molecular Properties

Compound Namediethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate
PubChem CID101401337
Molecular FormulaC33H50N2O8
Molecular Weight602.77 g/mol
Exact Mass602.36
IUPAC Namediethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate
SMILESCCOC(=O)C(OCC)(OCC)[C@@H](C[C@@H](c1ccccc1)C(OCC)(OCC)C(=O)OCC)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C33H50N2O8/c1-9-38-30(36)32(40-11-3,41-12-4)28(25-18-16-15-17-19-25)24-29(34-26-20-22-27(23-21-26)35(7)8)33(42-13-5,43-14-6)31(37)39-10-2/h15-23,28-29,34H,9-14,24H2,1-8H3/t28-,29+/m0/s1
InChIKeyRBNTVTDXELZXRF-URLMMPGGSA-N
XLogP5.37
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate
CID 101401342
ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate
CID 101493845
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate
CID 102168134
N,N-dimethylaniline;ethyl 2-aminoacetate
CID 174495467
ethyl (3S)-3-anilinopentanoate
CID 101375253
ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate
CID 131712796
ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
CID 101189884
2-[4-(dimethylamino)anilino]butanamide
CID 62900216
ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate
CID 40733935
3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate
CID 102375553
methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate
CID 118194616

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate?
The IUPAC name of diethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate (CID 101401337) is diethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate.
What is the SMILES notation for diethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate?
The canonical SMILES for diethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate is CCOC(=O)C(OCC)(OCC)[C@@H](C[C@@H](c1ccccc1)C(OCC)(OCC)C(=O)OCC)Nc1ccc(N(C)C)cc1.
What is the InChIKey of diethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate?
The InChIKey is RBNTVTDXELZXRF-URLMMPGGSA-N. The full InChI is InChI=1S/C33H50N2O8/c1-9-38-30(36)32(40-11-3,41-12-4)28(25-18-16-15-17-19-25)24-29(34-26-20-22-27(23-21-26)35(7)8)33(42-13-5,43-14-6)31(37)39-10-2/h15-23,28-29,34H,9-14,24H2,1-8H3/t28-,29+/m0/s1.
What are the key properties of diethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate?
diethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate has a molecular weight of 602.77 g/mol, XLogP of 5.37, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate is sourced from PubChem (CID 101401337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).