N-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide

C27H28N4O2 — CID 145217639

IUPACN-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide
SMILES[H]/N=C(\C=C(/N)c1ccccc1)c1ccccc1C(=O)N[C@H](CNC(C)=O)Cc1ccccc1
InChIInChI=1S/C27H28N4O2/c1-19(32)30-18-22(16-20-10-4-2-5-11-20)31-27(33)24-15-9-8-14-23(24)26(29)17-25(28)21-12-6-3-7-13-21/h2-15,17,22,29H,16,18,28H2,1H3,(H,30,32)(H,31,33)/b25-17-,29-26+/t22-/m0/s1
InChIKeyARWQGWUYQLMZEG-ADKJMOEGSA-N
MW440.55 g/mol
LogP3.53
Rot. Bonds9

About N-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide

N-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide (PubChem CID 145217639) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide
PubChem CID145217639
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC NameN-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide
SMILES[H]/N=C(\C=C(/N)c1ccccc1)c1ccccc1C(=O)N[C@H](CNC(C)=O)Cc1ccccc1
InChIInChI=1S/C27H28N4O2/c1-19(32)30-18-22(16-20-10-4-2-5-11-20)31-27(33)24-15-9-8-14-23(24)26(29)17-25(28)21-12-6-3-7-13-21/h2-15,17,22,29H,16,18,28H2,1H3,(H,30,32)(H,31,33)/b25-17-,29-26+/t22-/m0/s1
InChIKeyARWQGWUYQLMZEG-ADKJMOEGSA-N
XLogP3.53
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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N-(1-bromo-3-phenylpropan-2-yl)-2-hydroxybenzamide
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2-fluoro-N-(1-phenylbutan-2-yl)benzamide
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N-(1-amino-3-phenylpropan-2-yl)-2,3-dimethylbenzamide
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N-(1-phenyl-3-sulfanylpropan-2-yl)benzamide
CID 23344907
[(2R)-2-acetamido-3-phenylpropyl] carbamate
CID 138394001
2-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 42364147
N-[(2R)-1-amino-3-phenylpropan-2-yl]-2-phenylbenzamide
CID 68724752
N-(1-amino-3-phenylpropan-2-yl)-2-(hydroxymethyl)benzamide
CID 70473357
N-[(2S)-1-anilino-3-phenylpropan-2-yl]-2-diphenylphosphanylbenzamide
CID 51041221

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide?
The IUPAC name of N-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide (CID 145217639) is N-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide.
What is the SMILES notation for N-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide?
The canonical SMILES for N-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide is [H]/N=C(\C=C(/N)c1ccccc1)c1ccccc1C(=O)N[C@H](CNC(C)=O)Cc1ccccc1.
What is the InChIKey of N-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide?
The InChIKey is ARWQGWUYQLMZEG-ADKJMOEGSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-19(32)30-18-22(16-20-10-4-2-5-11-20)31-27(33)24-15-9-8-14-23(24)26(29)17-25(28)21-12-6-3-7-13-21/h2-15,17,22,29H,16,18,28H2,1H3,(H,30,32)(H,31,33)/b25-17-,29-26+/t22-/m0/s1.
What are the key properties of N-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide?
N-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide has a molecular weight of 440.55 g/mol, XLogP of 3.53, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-acetamido-3-phenylpropan-2-yl]-2-[(Z)-3-amino-3-phenylprop-2-enimidoyl]benzamide is sourced from PubChem (CID 145217639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).