bis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate

C38H38Cl2N4O6 — CID 67712439

IUPACbis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate
SMILESCC(Cc1ccccc1Cl)(NC(=O)C(N)OC(=O)/C=C\C(=O)OC(N)C(=O)NC(C)(Cc1ccccc1Cl)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H38Cl2N4O6/c1-37(27-15-5-3-6-16-27,23-25-13-9-11-19-29(25)39)43-35(47)33(41)49-31(45)21-22-32(46)50-34(42)36(48)44-38(2,28-17-7-4-8-18-28)24-26-14-10-12-20-30(26)40/h3-22,33-34H,23-24,41-42H2,1-2H3,(H,43,47)(H,44,48)/b22-21-
InChIKeyRUCHJOGAXQWYRS-DQRAZIAOSA-N
MW717.65 g/mol
LogP5.05
Rot. Bonds14

About bis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate

bis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate (PubChem CID 67712439) has the molecular formula C38H38Cl2N4O6 and a molecular weight of 717.65 g/mol. Its IUPAC name is bis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate
PubChem CID67712439
Molecular FormulaC38H38Cl2N4O6
Molecular Weight717.65 g/mol
Exact Mass716.22
IUPAC Namebis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate
SMILESCC(Cc1ccccc1Cl)(NC(=O)C(N)OC(=O)/C=C\C(=O)OC(N)C(=O)NC(C)(Cc1ccccc1Cl)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H38Cl2N4O6/c1-37(27-15-5-3-6-16-27,23-25-13-9-11-19-29(25)39)43-35(47)33(41)49-31(45)21-22-32(46)50-34(42)36(48)44-38(2,28-17-7-4-8-18-28)24-26-14-10-12-20-30(26)40/h3-22,33-34H,23-24,41-42H2,1-2H3,(H,43,47)(H,44,48)/b22-21-
InChIKeyRUCHJOGAXQWYRS-DQRAZIAOSA-N
XLogP5.05
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.65
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate with MolForge

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Related Compounds

bis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate
CID 67684535
bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate
CID 88630700
2-amino-4-(2-chlorophenyl)-3-methyl-3-phenylbutanamide
CID 142629828
N-[1-(2-chlorophenyl)-2-methylpropan-2-yl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119774350
(2S)-2-amino-N-(1-hydroxy-2-phenylpropan-2-yl)-2-phenylacetamide
CID 105058224
(2R)-2-amino-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methylbutanamide
CID 105058270
tert-butyl N-[1-amino-3-(2-chlorophenyl)-2-methylpropan-2-yl]carbamate
CID 84731019
tert-butyl N-[1-(2-chlorophenyl)-2-methyl-3-oxopropan-2-yl]carbamate
CID 84731012
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
N-(1-chloro-2-phenylpropan-2-yl)-2-methylbutanamide
CID 105059655
ethyl 2-amino-3-(2-chlorophenyl)-2-methylpropanoate
CID 53441221
(2S)-2-amino-N-(1-hydroxy-2-phenylpropan-2-yl)pentanamide
CID 107570839

Frequently Asked Questions

What is the IUPAC name of bis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate (CID 67712439) is bis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate is CC(Cc1ccccc1Cl)(NC(=O)C(N)OC(=O)/C=C\C(=O)OC(N)C(=O)NC(C)(Cc1ccccc1Cl)c1ccccc1)c1ccccc1.
What is the InChIKey of bis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate?
The InChIKey is RUCHJOGAXQWYRS-DQRAZIAOSA-N. The full InChI is InChI=1S/C38H38Cl2N4O6/c1-37(27-15-5-3-6-16-27,23-25-13-9-11-19-29(25)39)43-35(47)33(41)49-31(45)21-22-32(46)50-34(42)36(48)44-38(2,28-17-7-4-8-18-28)24-26-14-10-12-20-30(26)40/h3-22,33-34H,23-24,41-42H2,1-2H3,(H,43,47)(H,44,48)/b22-21-.
What are the key properties of bis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate?
bis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate has a molecular weight of 717.65 g/mol, XLogP of 5.05, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate is sourced from PubChem (CID 67712439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).