propyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate

C24H28N4O8 — CID 3322214

IUPACpropyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCCCOC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C24H28N4O8/c1-4-10-36-24(31)20(11-16-8-6-5-7-9-16)25-23(30)21(15(2)3)26-22(29)17-12-18(27(32)33)14-19(13-17)28(34)35/h5-9,12-15,20-21H,4,10-11H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyXCZWBONMZPFZGK-UHFFFAOYSA-N
MW500.51 g/mol
LogP2.94
Rot. Bonds12

About propyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate

propyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate (PubChem CID 3322214) has the molecular formula C24H28N4O8 and a molecular weight of 500.51 g/mol. Its IUPAC name is propyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
PubChem CID3322214
Molecular FormulaC24H28N4O8
Molecular Weight500.51 g/mol
Exact Mass500.19
IUPAC Namepropyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCCCOC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C24H28N4O8/c1-4-10-36-24(31)20(11-16-8-6-5-7-9-16)25-23(30)21(15(2)3)26-22(29)17-12-18(27(32)33)14-19(13-17)28(34)35/h5-9,12-15,20-21H,4,10-11H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyXCZWBONMZPFZGK-UHFFFAOYSA-N
XLogP2.94
TPSA170.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
CID 9840971
Methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 2787063
N-[2-(benzyloxy)ethyl]-3,5-dinitrobenzamide
CID 563554
N-(3,5-Dinitrobenzoyl)-DL-leucine
CID 344243
Cathepsin S inhibitor alpha-ketoamide, 6b
CID 67326035
[2-(4-Nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
N-(3,5-Dinitrobenzoyl)phenylglycine
CID 126504
(R)-(-)-N-(3,5-Dinitrobenzoyl)-alpha-phenylglycine
CID 607127
[2-(4-Nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate
CID 2300528
N-((E)-2-(3-nitrophenyl)-1-{[(tetrahydro-2-furanylmethyl)amino]carbonyl}ethenyl)benzamide
CID 5755127
3-nitro-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]benzamide
CID 44142920
(S)-2-(2,4-Dimethyl-benzoylamino)-3-(4-nitro-phenyl)-propionic acid ethyl ester
CID 44281521

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of propyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate (CID 3322214) is propyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for propyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for propyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate is CCCOC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of propyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
The InChIKey is XCZWBONMZPFZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O8/c1-4-10-36-24(31)20(11-16-8-6-5-7-9-16)25-23(30)21(15(2)3)26-22(29)17-12-18(27(32)33)14-19(13-17)28(34)35/h5-9,12-15,20-21H,4,10-11H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of propyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
propyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate has a molecular weight of 500.51 g/mol, XLogP of 2.94, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 3322214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).