N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide

C33H45F2N7O2 — CID 58353938

IUPACN-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide
SMILESCCCC[C@H](c1ccc(C(=O)NC/C(N)=N/NN)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)(C)CC)CC2
InChIInChI=1S/C33H45F2N7O2/c1-5-7-8-27(21-9-11-22(12-10-21)30(43)38-20-28(36)40-41-37)42-31(44)29(23-17-25(34)19-26(35)18-23)39-33(42)15-13-24(14-16-33)32(3,4)6-2/h9-12,17-19,24,27,41H,5-8,13-16,20,37H2,1-4H3,(H2,36,40)(H,38,43)/t24?,27-,33?/m1/s1
InChIKeyUKWZEILKEZUCKF-WZZFPTNTSA-N
MW609.77 g/mol
LogP5.32
Rot. Bonds12

About N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide

N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide (PubChem CID 58353938) has the molecular formula C33H45F2N7O2 and a molecular weight of 609.77 g/mol. Its IUPAC name is N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide.

Molecular Properties

Compound NameN-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide
PubChem CID58353938
Molecular FormulaC33H45F2N7O2
Molecular Weight609.77 g/mol
Exact Mass609.36
IUPAC NameN-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide
SMILESCCCC[C@H](c1ccc(C(=O)NC/C(N)=N/NN)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)(C)CC)CC2
InChIInChI=1S/C33H45F2N7O2/c1-5-7-8-27(21-9-11-22(12-10-21)30(43)38-20-28(36)40-41-37)42-31(44)29(23-17-25(34)19-26(35)18-23)39-33(42)15-13-24(14-16-33)32(3,4)6-2/h9-12,17-19,24,27,41H,5-8,13-16,20,37H2,1-4H3,(H2,36,40)(H,38,43)/t24?,27-,33?/m1/s1
InChIKeyUKWZEILKEZUCKF-WZZFPTNTSA-N
XLogP5.32
TPSA138.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?
The IUPAC name of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide (CID 58353938) is N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide.
What is the SMILES notation for N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?
The canonical SMILES for N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide is CCCC[C@H](c1ccc(C(=O)NC/C(N)=N/NN)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)(C)CC)CC2.
What is the InChIKey of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?
The InChIKey is UKWZEILKEZUCKF-WZZFPTNTSA-N. The full InChI is InChI=1S/C33H45F2N7O2/c1-5-7-8-27(21-9-11-22(12-10-21)30(43)38-20-28(36)40-41-37)42-31(44)29(23-17-25(34)19-26(35)18-23)39-33(42)15-13-24(14-16-33)32(3,4)6-2/h9-12,17-19,24,27,41H,5-8,13-16,20,37H2,1-4H3,(H2,36,40)(H,38,43)/t24?,27-,33?/m1/s1.
What are the key properties of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?
N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide has a molecular weight of 609.77 g/mol, XLogP of 5.32, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide is sourced from PubChem (CID 58353938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).