N-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C29H42N6O3 — CID 156893089

IUPACN-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC=N/C=C(\C=C/C)C(C(=O)NCCCN(C)C)N(C(=O)C1CC(O)CN1C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H42N6O3/c1-8-10-21(18-31-5)26(27(37)32-15-9-16-33(6)7)35(23-13-11-22(12-14-23)29(2,3)4)28(38)25-17-24(36)19-34(25)20-30/h8,10-14,18,24-26,36H,5,9,15-17,19H2,1-4,6-7H3,(H,32,37)/b10-8-,21-18+
InChIKeyPHBSXUXLMCPLND-DAJQFMFISA-N
MW522.69 g/mol
LogP2.83
Rot. Bonds11

About N-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide

N-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 156893089) has the molecular formula C29H42N6O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID156893089
Molecular FormulaC29H42N6O3
Molecular Weight522.69 g/mol
Exact Mass522.33
IUPAC NameN-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC=N/C=C(\C=C/C)C(C(=O)NCCCN(C)C)N(C(=O)C1CC(O)CN1C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H42N6O3/c1-8-10-21(18-31-5)26(27(37)32-15-9-16-33(6)7)35(23-13-11-22(12-14-23)29(2,3)4)28(38)25-17-24(36)19-34(25)20-30/h8,10-14,18,24-26,36H,5,9,15-17,19H2,1-4,6-7H3,(H,32,37)/b10-8-,21-18+
InChIKeyPHBSXUXLMCPLND-DAJQFMFISA-N
XLogP2.83
TPSA112.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 156893089) is N-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide is C=N/C=C(\C=C/C)C(C(=O)NCCCN(C)C)N(C(=O)C1CC(O)CN1C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is PHBSXUXLMCPLND-DAJQFMFISA-N. The full InChI is InChI=1S/C29H42N6O3/c1-8-10-21(18-31-5)26(27(37)32-15-9-16-33(6)7)35(23-13-11-22(12-14-23)29(2,3)4)28(38)25-17-24(36)19-34(25)20-30/h8,10-14,18,24-26,36H,5,9,15-17,19H2,1-4,6-7H3,(H,32,37)/b10-8-,21-18+.
What are the key properties of N-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
N-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 522.69 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156893089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).