(2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide

C15H15N7O5 — CID 54456058

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide
SMILESNC(=O)[C@H](Cc1cnc[nH]1)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C15H15N7O5/c16-13(23)11(2-8-5-17-6-19-8)18-4-7-1-9(22(26)27)3-10-12(7)21-15(25)14(24)20-10/h1,3,5-6,11,18H,2,4H2,(H2,16,23)(H,17,19)(H,20,24)(H,21,25)/t11-/m0/s1
InChIKeyWYGONSIOUDRUCT-NSHDSACASA-N
MW373.33 g/mol
LogP-0.97
Rot. Bonds7

About (2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide

(2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide (PubChem CID 54456058) has the molecular formula C15H15N7O5 and a molecular weight of 373.33 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide
PubChem CID54456058
Molecular FormulaC15H15N7O5
Molecular Weight373.33 g/mol
Exact Mass373.11
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide
SMILESNC(=O)[C@H](Cc1cnc[nH]1)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C15H15N7O5/c16-13(23)11(2-8-5-17-6-19-8)18-4-7-1-9(22(26)27)3-10-12(7)21-15(25)14(24)20-10/h1,3,5-6,11,18H,2,4H2,(H2,16,23)(H,17,19)(H,20,24)(H,21,25)/t11-/m0/s1
InChIKeyWYGONSIOUDRUCT-NSHDSACASA-N
XLogP-0.97
TPSA192.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid
CID 18706345
3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide
CID 70271843
(2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid
CID 57102397
5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid
CID 57119351
(2S)-2-hydrazinyl-3-(1H-imidazol-5-yl)propanamide
CID 18651854
[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid
CID 46931287
2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
CID 18706657
N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide
CID 54202406
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid
CID 18706348
(2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 7282732
2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid
CID 68512936

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide (CID 54456058) is (2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide is NC(=O)[C@H](Cc1cnc[nH]1)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide?
The InChIKey is WYGONSIOUDRUCT-NSHDSACASA-N. The full InChI is InChI=1S/C15H15N7O5/c16-13(23)11(2-8-5-17-6-19-8)18-4-7-1-9(22(26)27)3-10-12(7)21-15(25)14(24)20-10/h1,3,5-6,11,18H,2,4H2,(H2,16,23)(H,17,19)(H,20,24)(H,21,25)/t11-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide?
(2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide has a molecular weight of 373.33 g/mol, XLogP of -0.97, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide is sourced from PubChem (CID 54456058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).