[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

C36H35Cl4N3O5 — CID 155435025

IUPAC[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
SMILESO=C(O)NCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C36H35Cl4N3O5/c37-28-13-11-24(18-30(28)39)16-26-21-43(22-27(34(26)45)17-25-12-14-29(38)31(40)19-25)35(46)32(20-23-8-4-3-5-9-23)42-33(44)10-6-1-2-7-15-41-36(47)48/h3-5,8-9,11-14,16-19,32,41H,1-2,6-7,10,15,20-22H2,(H,42,44)(H,47,48)/b26-16+,27-17+/t32-/m0/s1
InChIKeyFOEHKMNXFKODGO-DYGFWUGMSA-N
MW731.50 g/mol
LogP8.12
Rot. Bonds13

About [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

[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 (PubChem CID 155435025) has the molecular formula C36H35Cl4N3O5 and a molecular weight of 731.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155435025
Molecular FormulaC36H35Cl4N3O5
Molecular Weight731.50 g/mol
Exact Mass729.13
IUPAC Name[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
SMILESO=C(O)NCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C36H35Cl4N3O5/c37-28-13-11-24(18-30(28)39)16-26-21-43(22-27(34(26)45)17-25-12-14-29(38)31(40)19-25)35(46)32(20-23-8-4-3-5-9-23)42-33(44)10-6-1-2-7-15-41-36(47)48/h3-5,8-9,11-14,16-19,32,41H,1-2,6-7,10,15,20-22H2,(H,42,44)(H,47,48)/b26-16+,27-17+/t32-/m0/s1
InChIKeyFOEHKMNXFKODGO-DYGFWUGMSA-N
XLogP8.12
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.50
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(O)NCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [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?
The InChIKey is FOEHKMNXFKODGO-DYGFWUGMSA-N. The full InChI is InChI=1S/C36H35Cl4N3O5/c37-28-13-11-24(18-30(28)39)16-26-21-43(22-27(34(26)45)17-25-12-14-29(38)31(40)19-25)35(46)32(20-23-8-4-3-5-9-23)42-33(44)10-6-1-2-7-15-41-36(47)48/h3-5,8-9,11-14,16-19,32,41H,1-2,6-7,10,15,20-22H2,(H,42,44)(H,47,48)/b26-16+,27-17+/t32-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 731.50 g/mol, XLogP of 8.12, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155435025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).