N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide

C18H26N4O6 — CID 102217344

IUPACN-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
SMILESCCCCCNC(=O)[C@@H](CC(C)C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H26N4O6/c1-4-5-6-7-19-18(24)16(8-12(2)3)20-17(23)13-9-14(21(25)26)11-15(10-13)22(27)28/h9-12,16H,4-8H2,1-3H3,(H,19,24)(H,20,23)/t16-/m1/s1
InChIKeyHMDJDPLTXDUAMJ-MRXNPFEDSA-N
MW394.43 g/mol
LogP2.95
Rot. Bonds11

About N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide

N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide (PubChem CID 102217344) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
PubChem CID102217344
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC NameN-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
SMILESCCCCCNC(=O)[C@@H](CC(C)C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H26N4O6/c1-4-5-6-7-19-18(24)16(8-12(2)3)20-17(23)13-9-14(21(25)26)11-15(10-13)22(27)28/h9-12,16H,4-8H2,1-3H3,(H,19,24)(H,20,23)/t16-/m1/s1
InChIKeyHMDJDPLTXDUAMJ-MRXNPFEDSA-N
XLogP2.95
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 14440643
N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 122197720
1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide
CID 132507547
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
CID 14440645
ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate
CID 86174206
N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide
CID 101047254
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide (CID 102217344) is N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide is CCCCCNC(=O)[C@@H](CC(C)C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide?
The InChIKey is HMDJDPLTXDUAMJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26N4O6/c1-4-5-6-7-19-18(24)16(8-12(2)3)20-17(23)13-9-14(21(25)26)11-15(10-13)22(27)28/h9-12,16H,4-8H2,1-3H3,(H,19,24)(H,20,23)/t16-/m1/s1.
What are the key properties of N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide?
N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide has a molecular weight of 394.43 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 102217344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).