[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate

C17H18BrN5O4 — CID 140945013

IUPAC[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
SMILESC[C@H](O)C(=O)O[C@@H](C)C(=O)N(C1=NCCN1)c1ccc2nccnc2c1Br
InChIInChI=1S/C17H18BrN5O4/c1-9(24)16(26)27-10(2)15(25)23(17-21-7-8-22-17)12-4-3-11-14(13(12)18)20-6-5-19-11/h3-6,9-10,24H,7-8H2,1-2H3,(H,21,22)/t9-,10-/m0/s1
InChIKeyCXRONPJINOXBNU-UWVGGRQHSA-N
MW436.27 g/mol
LogP1.00
Rot. Bonds4

About [(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate

[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate (PubChem CID 140945013) has the molecular formula C17H18BrN5O4 and a molecular weight of 436.27 g/mol. Its IUPAC name is [(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate.

Molecular Properties

Compound Name[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
PubChem CID140945013
Molecular FormulaC17H18BrN5O4
Molecular Weight436.27 g/mol
Exact Mass435.05
IUPAC Name[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
SMILESC[C@H](O)C(=O)O[C@@H](C)C(=O)N(C1=NCCN1)c1ccc2nccnc2c1Br
InChIInChI=1S/C17H18BrN5O4/c1-9(24)16(26)27-10(2)15(25)23(17-21-7-8-22-17)12-4-3-11-14(13(12)18)20-6-5-19-11/h3-6,9-10,24H,7-8H2,1-2H3,(H,21,22)/t9-,10-/m0/s1
InChIKeyCXRONPJINOXBNU-UWVGGRQHSA-N
XLogP1.00
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?
The IUPAC name of [(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate (CID 140945013) is [(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate.
What is the SMILES notation for [(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?
The canonical SMILES for [(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate is C[C@H](O)C(=O)O[C@@H](C)C(=O)N(C1=NCCN1)c1ccc2nccnc2c1Br.
What is the InChIKey of [(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?
The InChIKey is CXRONPJINOXBNU-UWVGGRQHSA-N. The full InChI is InChI=1S/C17H18BrN5O4/c1-9(24)16(26)27-10(2)15(25)23(17-21-7-8-22-17)12-4-3-11-14(13(12)18)20-6-5-19-11/h3-6,9-10,24H,7-8H2,1-2H3,(H,21,22)/t9-,10-/m0/s1.
What are the key properties of [(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?
[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate has a molecular weight of 436.27 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate is sourced from PubChem (CID 140945013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).