N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide

C34H46Cl2N6O2 — CID 58353687

IUPACN-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
SMILES[2H]C([2H])([2H])C(C)(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NC/C(N)=N/N)cc1
InChIInChI=1S/C34H46Cl2N6O2/c1-32(2,3)14-13-27(21-7-9-22(10-8-21)30(43)39-20-28(37)41-38)42-31(44)29(23-17-25(35)19-26(36)18-23)40-34(42)15-11-24(12-16-34)33(4,5)6/h7-10,17-19,24,27H,11-16,20,38H2,1-6H3,(H2,37,41)(H,39,43)/t24?,27-,34?/m1/s1/i4D3
InChIKeyIDUJIFCJPDHEOD-XPGMKMJDSA-N
MW644.71 g/mol
LogP7.09
Rot. Bonds8

About N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide

N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide (PubChem CID 58353687) has the molecular formula C34H46Cl2N6O2 and a molecular weight of 644.71 g/mol. Its IUPAC name is N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide.

Molecular Properties

Compound NameN-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
PubChem CID58353687
Molecular FormulaC34H46Cl2N6O2
Molecular Weight644.71 g/mol
Exact Mass643.32
IUPAC NameN-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
SMILES[2H]C([2H])([2H])C(C)(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NC/C(N)=N/N)cc1
InChIInChI=1S/C34H46Cl2N6O2/c1-32(2,3)14-13-27(21-7-9-22(10-8-21)30(43)39-20-28(37)41-38)42-31(44)29(23-17-25(35)19-26(36)18-23)40-34(42)15-11-24(12-16-34)33(4,5)6/h7-10,17-19,24,27H,11-16,20,38H2,1-6H3,(H2,37,41)(H,39,43)/t24?,27-,34?/m1/s1/i4D3
InChIKeyIDUJIFCJPDHEOD-XPGMKMJDSA-N
XLogP7.09
TPSA126.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.71
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
The IUPAC name of N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide (CID 58353687) is N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide.
What is the SMILES notation for N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
The canonical SMILES for N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide is [2H]C([2H])([2H])C(C)(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NC/C(N)=N/N)cc1.
What is the InChIKey of N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
The InChIKey is IDUJIFCJPDHEOD-XPGMKMJDSA-N. The full InChI is InChI=1S/C34H46Cl2N6O2/c1-32(2,3)14-13-27(21-7-9-22(10-8-21)30(43)39-20-28(37)41-38)42-31(44)29(23-17-25(35)19-26(36)18-23)40-34(42)15-11-24(12-16-34)33(4,5)6/h7-10,17-19,24,27H,11-16,20,38H2,1-6H3,(H2,37,41)(H,39,43)/t24?,27-,34?/m1/s1/i4D3.
What are the key properties of N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide has a molecular weight of 644.71 g/mol, XLogP of 7.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide is sourced from PubChem (CID 58353687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).