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

C32H43F2N7O2 — CID 58353866

IUPACN-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-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)C)CC2
InChIInChI=1S/C32H43F2N7O2/c1-5-6-7-26(20-8-10-21(11-9-20)29(42)37-19-27(35)39-40-36)41-30(43)28(22-16-24(33)18-25(34)17-22)38-32(41)14-12-23(13-15-32)31(2,3)4/h8-11,16-18,23,26,40H,5-7,12-15,19,36H2,1-4H3,(H2,35,39)(H,37,42)/t23?,26-,32?/m1/s1
InChIKeyQKYWORXIYYUDGY-LOBGPBDSSA-N
MW595.74 g/mol
LogP4.93
Rot. Bonds10

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

N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide (PubChem CID 58353866) has the molecular formula C32H43F2N7O2 and a molecular weight of 595.74 g/mol. Its IUPAC name is N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-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-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide
PubChem CID58353866
Molecular FormulaC32H43F2N7O2
Molecular Weight595.74 g/mol
Exact Mass595.34
IUPAC NameN-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-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)C)CC2
InChIInChI=1S/C32H43F2N7O2/c1-5-6-7-26(20-8-10-21(11-9-20)29(42)37-19-27(35)39-40-36)41-30(43)28(22-16-24(33)18-25(34)17-22)38-32(41)14-12-23(13-15-32)31(2,3)4/h8-11,16-18,23,26,40H,5-7,12-15,19,36H2,1-4H3,(H2,35,39)(H,37,42)/t23?,26-,32?/m1/s1
InChIKeyQKYWORXIYYUDGY-LOBGPBDSSA-N
XLogP4.93
TPSA138.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 54.93
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-[8-tert-butyl-2-(3,5-difluorophenyl)-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-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide (CID 58353866) is N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-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-[8-tert-butyl-2-(3,5-difluorophenyl)-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-[8-tert-butyl-2-(3,5-difluorophenyl)-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)C)CC2.
What is the InChIKey of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?
The InChIKey is QKYWORXIYYUDGY-LOBGPBDSSA-N. The full InChI is InChI=1S/C32H43F2N7O2/c1-5-6-7-26(20-8-10-21(11-9-20)29(42)37-19-27(35)39-40-36)41-30(43)28(22-16-24(33)18-25(34)17-22)38-32(41)14-12-23(13-15-32)31(2,3)4/h8-11,16-18,23,26,40H,5-7,12-15,19,36H2,1-4H3,(H2,35,39)(H,37,42)/t23?,26-,32?/m1/s1.
What are the key properties of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?
N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide has a molecular weight of 595.74 g/mol, XLogP of 4.93, 10 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-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide is sourced from PubChem (CID 58353866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).