(2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate

C16H19N5O8 — CID 101223317

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate
SMILESNC(CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H19N5O8/c17-11(16(24)29-19-14(22)6-7-15(19)23)3-1-2-8-18-12-5-4-10(20(25)26)9-13(12)21(27)28/h4-5,9,11,18H,1-3,6-8,17H2
InChIKeyJZHVCYBYNQTHJM-UHFFFAOYSA-N
MW409.36 g/mol
LogP1.02
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate

(2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate (PubChem CID 101223317) has the molecular formula C16H19N5O8 and a molecular weight of 409.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate
PubChem CID101223317
Molecular FormulaC16H19N5O8
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate
SMILESNC(CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H19N5O8/c17-11(16(24)29-19-14(22)6-7-15(19)23)3-1-2-8-18-12-5-4-10(20(25)26)9-13(12)21(27)28/h4-5,9,11,18H,1-3,6-8,17H2
InChIKeyJZHVCYBYNQTHJM-UHFFFAOYSA-N
XLogP1.02
TPSA188.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-amino-6-(2,4-dinitroanilino)hexanoate
CID 71463471
(2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate
CID 87531206
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
2-amino-6-(2-nitroanilino)hexanoic acid
CID 67821509
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
(2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid
CID 87830343
prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate
CID 88884668
2-(2,4-dinitroanilino)ethylazanium
CID 7122512

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate (CID 101223317) is (2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate is NC(CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate?
The InChIKey is JZHVCYBYNQTHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O8/c17-11(16(24)29-19-14(22)6-7-15(19)23)3-1-2-8-18-12-5-4-10(20(25)26)9-13(12)21(27)28/h4-5,9,11,18H,1-3,6-8,17H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate?
(2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate has a molecular weight of 409.36 g/mol, XLogP of 1.02, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate is sourced from PubChem (CID 101223317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).