(2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide

C13H14N4O5 — CID 134990751

IUPAC(2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide
SMILESNC(=O)CC[C@@H](C(N)=O)N1Cc2c(cccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C13H14N4O5/c14-11(18)5-4-10(12(15)19)16-6-8-7(13(16)20)2-1-3-9(8)17(21)22/h1-3,10H,4-6H2,(H2,14,18)(H2,15,19)/t10-/m0/s1
InChIKeyDWTCYUIQXNXGEJ-JTQLQIEISA-N
MW306.28 g/mol
LogP-0.33
Rot. Bonds6

About (2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide

(2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide (PubChem CID 134990751) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is (2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide.

Molecular Properties

Compound Name(2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide
PubChem CID134990751
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Name(2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide
SMILESNC(=O)CC[C@@H](C(N)=O)N1Cc2c(cccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C13H14N4O5/c14-11(18)5-4-10(12(15)19)16-6-8-7(13(16)20)2-1-3-9(8)17(21)22/h1-3,10H,4-6H2,(H2,14,18)(H2,15,19)/t10-/m0/s1
InChIKeyDWTCYUIQXNXGEJ-JTQLQIEISA-N
XLogP-0.33
TPSA149.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 121314608
5-amino-2-(7-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
CID 22612832
5-amino-5-oxo-2-(3-oxo-7-propyl-1H-isoindol-2-yl)pentanoic acid
CID 22612834
2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide
CID 168753476
4-(7-amino-3-oxo-1H-isoindol-2-yl)-5,5-dihydroxypentanamide
CID 137445596
5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 126696040
5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 67332725
2-(7-amino-3-oxo-1H-isoindol-2-yl)-2-methylpentanedioic acid;methyl 5-amino-4-(7-amino-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-(7-chloro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-methyl-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;bis(methyl 5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);2-methyl-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanedioic acid
CID 159680153
3-prop-2-enoxypropyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 146526520
methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67332612
5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
CID 146571559
methyl 5-amino-4-[7-[[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334668

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide?
The IUPAC name of (2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide (CID 134990751) is (2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide.
What is the SMILES notation for (2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide?
The canonical SMILES for (2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide is NC(=O)CC[C@@H](C(N)=O)N1Cc2c(cccc2[N+](=O)[O-])C1=O.
What is the InChIKey of (2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide?
The InChIKey is DWTCYUIQXNXGEJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N4O5/c14-11(18)5-4-10(12(15)19)16-6-8-7(13(16)20)2-1-3-9(8)17(21)22/h1-3,10H,4-6H2,(H2,14,18)(H2,15,19)/t10-/m0/s1.
What are the key properties of (2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide?
(2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide has a molecular weight of 306.28 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide is sourced from PubChem (CID 134990751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).