3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide

C22H20ClN5O4 — CID 11751391

IUPAC3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESNc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1N
InChIInChI=1S/C22H20ClN5O4/c23-16-12-15(28(31)32)7-9-19(16)26-22(30)20(10-13-4-2-1-3-5-13)27-21(29)14-6-8-17(24)18(25)11-14/h1-9,11-12,20H,10,24-25H2,(H,26,30)(H,27,29)/t20-/m0/s1
InChIKeyVIAXTYRQASMVQR-FQEVSTJZSA-N
MW453.89 g/mol
LogP3.39
Rot. Bonds7

About 3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide

3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 11751391) has the molecular formula C22H20ClN5O4 and a molecular weight of 453.89 g/mol. Its IUPAC name is 3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID11751391
Molecular FormulaC22H20ClN5O4
Molecular Weight453.89 g/mol
Exact Mass453.12
IUPAC Name3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESNc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1N
InChIInChI=1S/C22H20ClN5O4/c23-16-12-15(28(31)32)7-9-19(16)26-22(30)20(10-13-4-2-1-3-5-13)27-21(29)14-6-8-17(24)18(25)11-14/h1-9,11-12,20H,10,24-25H2,(H,26,30)(H,27,29)/t20-/m0/s1
InChIKeyVIAXTYRQASMVQR-FQEVSTJZSA-N
XLogP3.39
TPSA153.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide (CID 11751391) is 3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide is Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1N.
What is the InChIKey of 3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is VIAXTYRQASMVQR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20ClN5O4/c23-16-12-15(28(31)32)7-9-19(16)26-22(30)20(10-13-4-2-1-3-5-13)27-21(29)14-6-8-17(24)18(25)11-14/h1-9,11-12,20H,10,24-25H2,(H,26,30)(H,27,29)/t20-/m0/s1.
What are the key properties of 3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide?
3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 453.89 g/mol, XLogP of 3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 11751391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).