N-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide

C48H44Cl3N5O7 — CID 161257556

IUPACN-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide
SMILESCc1cc(/C=C2\CN(C(=O)[C@@H](Cc3ccccc3)NC(=O)CCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)ccc1Cl
InChIInChI=1S/C48H44Cl3N5O7/c1-28-21-30(14-16-35(28)49)22-32-26-55(27-33(44(32)59)23-31-15-17-36(50)37(51)24-31)47(62)39(25-29-9-4-2-5-10-29)53-41(57)13-6-3-7-20-52-38-12-8-11-34-43(38)48(63)56(46(34)61)40-18-19-42(58)54-45(40)60/h2,4-5,8-12,14-17,21-24,39-40,52H,3,6-7,13,18-20,25-27H2,1H3,(H,53,57)(H,54,58,60)/b32-22+,33-23+/t39-,40?/m1/s1
InChIKeyBWFZERGQGQAJTL-OCMSXTNLSA-N
MW909.27 g/mol
LogP7.63
Rot. Bonds14

About N-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide

N-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide (PubChem CID 161257556) has the molecular formula C48H44Cl3N5O7 and a molecular weight of 909.27 g/mol. Its IUPAC name is N-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide.

Molecular Properties

Compound NameN-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide
PubChem CID161257556
Molecular FormulaC48H44Cl3N5O7
Molecular Weight909.27 g/mol
Exact Mass907.23
IUPAC NameN-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide
SMILESCc1cc(/C=C2\CN(C(=O)[C@@H](Cc3ccccc3)NC(=O)CCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)ccc1Cl
InChIInChI=1S/C48H44Cl3N5O7/c1-28-21-30(14-16-35(28)49)22-32-26-55(27-33(44(32)59)23-31-15-17-36(50)37(51)24-31)47(62)39(25-29-9-4-2-5-10-29)53-41(57)13-6-3-7-20-52-38-12-8-11-34-43(38)48(63)56(46(34)61)40-18-19-42(58)54-45(40)60/h2,4-5,8-12,14-17,21-24,39-40,52H,3,6-7,13,18-20,25-27H2,1H3,(H,53,57)(H,54,58,60)/b32-22+,33-23+/t39-,40?/m1/s1
InChIKeyBWFZERGQGQAJTL-OCMSXTNLSA-N
XLogP7.63
TPSA162.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.27
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide with MolForge

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Related Compounds

[7-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]carbamic acid
CID 155435025
11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3,4,5-trimethylphenyl)methyl]undecanamide
CID 167088482
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
2-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031
16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexadecanamide
CID 171853695
6-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]hexanoic acid
CID 154675498
tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate
CID 163320884
2-(2,6-dioxopiperidin-3-yl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 138534322
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711
5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentanoic acid
CID 156828353
4-(4-aminobutylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 146014469
5-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 171503041

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?
The IUPAC name of N-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide (CID 161257556) is N-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide.
What is the SMILES notation for N-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?
The canonical SMILES for N-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide is Cc1cc(/C=C2\CN(C(=O)[C@@H](Cc3ccccc3)NC(=O)CCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)ccc1Cl.
What is the InChIKey of N-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?
The InChIKey is BWFZERGQGQAJTL-OCMSXTNLSA-N. The full InChI is InChI=1S/C48H44Cl3N5O7/c1-28-21-30(14-16-35(28)49)22-32-26-55(27-33(44(32)59)23-31-15-17-36(50)37(51)24-31)47(62)39(25-29-9-4-2-5-10-29)53-41(57)13-6-3-7-20-52-38-12-8-11-34-43(38)48(63)56(46(34)61)40-18-19-42(58)54-45(40)60/h2,4-5,8-12,14-17,21-24,39-40,52H,3,6-7,13,18-20,25-27H2,1H3,(H,53,57)(H,54,58,60)/b32-22+,33-23+/t39-,40?/m1/s1.
What are the key properties of N-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?
N-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide has a molecular weight of 909.27 g/mol, XLogP of 7.63, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide is sourced from PubChem (CID 161257556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).