diethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate

C29H35NO4 — CID 71662350

IUPACdiethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate
SMILESC=C(CN(CC(=C)c1ccccc1)[C@H](/C=C\C(=O)OCC)CCC(=O)OCC)c1ccccc1
InChIInChI=1S/C29H35NO4/c1-5-33-28(31)19-17-27(18-20-29(32)34-6-2)30(21-23(3)25-13-9-7-10-14-25)22-24(4)26-15-11-8-12-16-26/h7-17,19,27H,3-6,18,20-22H2,1-2H3/b19-17-/t27-/m1/s1
InChIKeyAPZGFRHXNCFQDA-MFUHEYGDSA-N
MW461.60 g/mol
LogP5.55
Rot. Bonds14

About diethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate

diethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate (PubChem CID 71662350) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is diethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate.

Molecular Properties

Compound Namediethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate
PubChem CID71662350
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Namediethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate
SMILESC=C(CN(CC(=C)c1ccccc1)[C@H](/C=C\C(=O)OCC)CCC(=O)OCC)c1ccccc1
InChIInChI=1S/C29H35NO4/c1-5-33-28(31)19-17-27(18-20-29(32)34-6-2)30(21-23(3)25-13-9-7-10-14-25)22-24(4)26-15-11-8-12-16-26/h7-17,19,27H,3-6,18,20-22H2,1-2H3/b19-17-/t27-/m1/s1
InChIKeyAPZGFRHXNCFQDA-MFUHEYGDSA-N
XLogP5.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid nonyl ester
CID 10546275
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid decyl ester
CID 10785471
3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
CID 14182251
1-Benzyl-1,2,3,6-tetrahydro-pyridine-4-carboxylic acid ethyl ester
CID 2893620
Ethyl 1-benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 787906
ethyl 4-phenyl-1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 71574178
diethyl 1,6-dimethyl-5-phenyl-3,6-dihydro-2H-pyridine-3,4-dicarboxylate
CID 118718937
ethyl (E,4S)-4-[[4-[[(E,1R)-1-benzyl-4-ethoxy-4-oxo-but-2-enyl]amino]-4-oxo-butanoyl]amino]-5-phenyl-pent-2-enoate
CID 15959307
Ethyl (2E)-4-(dibenzylamino)-2-pentenoate
CID 11834278
Methyl 1-Benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 21764251
4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-5-methyl-1-(phenylmethyl)-, ethyl ester
CID 49837677
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid 3-cyclohexyl-propyl ester; oxalic acid
CID 10522202

Frequently Asked Questions

What is the IUPAC name of diethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate?
The IUPAC name of diethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate (CID 71662350) is diethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate.
What is the SMILES notation for diethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate?
The canonical SMILES for diethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate is C=C(CN(CC(=C)c1ccccc1)[C@H](/C=C\C(=O)OCC)CCC(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate?
The InChIKey is APZGFRHXNCFQDA-MFUHEYGDSA-N. The full InChI is InChI=1S/C29H35NO4/c1-5-33-28(31)19-17-27(18-20-29(32)34-6-2)30(21-23(3)25-13-9-7-10-14-25)22-24(4)26-15-11-8-12-16-26/h7-17,19,27H,3-6,18,20-22H2,1-2H3/b19-17-/t27-/m1/s1.
What are the key properties of diethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate?
diethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate has a molecular weight of 461.60 g/mol, XLogP of 5.55, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z,4S)-4-[bis(2-phenylprop-2-enyl)amino]hept-2-enedioate is sourced from PubChem (CID 71662350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).