N-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide

C23H23N5O7 — CID 126021143

IUPACN-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide
SMILESC#CCOc1ccc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H23N5O7/c1-4-9-35-20-7-5-16(6-8-20)14-24-26-23(30)21(10-15(2)3)25-22(29)17-11-18(27(31)32)13-19(12-17)28(33)34/h1,5-8,11-15,21H,9-10H2,2-3H3,(H,25,29)(H,26,30)/b24-14-/t21-/m0/s1
InChIKeyMXWQKTTZKHBVBV-ZJVWCJDDSA-N
MW481.47 g/mol
LogP2.81
Rot. Bonds11

About N-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide

N-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide (PubChem CID 126021143) has the molecular formula C23H23N5O7 and a molecular weight of 481.47 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide
PubChem CID126021143
Molecular FormulaC23H23N5O7
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC NameN-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide
SMILESC#CCOc1ccc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H23N5O7/c1-4-9-35-20-7-5-16(6-8-20)14-24-26-23(30)21(10-15(2)3)25-22(29)17-11-18(27(31)32)13-19(12-17)28(33)34/h1,5-8,11-15,21H,9-10H2,2-3H3,(H,25,29)(H,26,30)/b24-14-/t21-/m0/s1
InChIKeyMXWQKTTZKHBVBV-ZJVWCJDDSA-N
XLogP2.81
TPSA166.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide
CID 126021145
N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide
CID 98046625
N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide
CID 126175414
4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 3599501
ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 126019046
N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 136738010
methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate
CID 92905462
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide
CID 5014955
(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide
CID 126016762
4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 4261925
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
CID 126018693
N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 92905454

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide (CID 126021143) is N-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide is C#CCOc1ccc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide?
The InChIKey is MXWQKTTZKHBVBV-ZJVWCJDDSA-N. The full InChI is InChI=1S/C23H23N5O7/c1-4-9-35-20-7-5-16(6-8-20)14-24-26-23(30)21(10-15(2)3)25-22(29)17-11-18(27(31)32)13-19(12-17)28(33)34/h1,5-8,11-15,21H,9-10H2,2-3H3,(H,25,29)(H,26,30)/b24-14-/t21-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide?
N-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide has a molecular weight of 481.47 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 126021143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).