N-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid

C12H22B2N6O6 — CID 91050897

IUPACN-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid
SMILESCB(O)NNC(=O)CN(CCN1C(=O)C=CC1=O)CC(=O)NNB(C)O
InChIInChI=1S/C12H22B2N6O6/c1-13(25)17-15-9(21)7-19(8-10(22)16-18-14(2)26)5-6-20-11(23)3-4-12(20)24/h3-4,17-18,25-26H,5-8H2,1-2H3,(H,15,21)(H,16,22)
InChIKeyJCNSJXACHHOCPU-UHFFFAOYSA-N
MW367.97 g/mol
LogP-4.32
Rot. Bonds11

About N-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid

N-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid (PubChem CID 91050897) has the molecular formula C12H22B2N6O6 and a molecular weight of 367.97 g/mol. Its IUPAC name is N-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid.

Molecular Properties

Compound NameN-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid
PubChem CID91050897
Molecular FormulaC12H22B2N6O6
Molecular Weight367.97 g/mol
Exact Mass368.18
IUPAC NameN-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid
SMILESCB(O)NNC(=O)CN(CCN1C(=O)C=CC1=O)CC(=O)NNB(C)O
InChIInChI=1S/C12H22B2N6O6/c1-13(25)17-15-9(21)7-19(8-10(22)16-18-14(2)26)5-6-20-11(23)3-4-12(20)24/h3-4,17-18,25-26H,5-8H2,1-2H3,(H,15,21)(H,16,22)
InChIKeyJCNSJXACHHOCPU-UHFFFAOYSA-N
XLogP-4.32
TPSA163.34 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.97
LogP ≤ 5-4.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid?
The IUPAC name of N-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid (CID 91050897) is N-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid.
What is the SMILES notation for N-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid?
The canonical SMILES for N-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid is CB(O)NNC(=O)CN(CCN1C(=O)C=CC1=O)CC(=O)NNB(C)O.
What is the InChIKey of N-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid?
The InChIKey is JCNSJXACHHOCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22B2N6O6/c1-13(25)17-15-9(21)7-19(8-10(22)16-18-14(2)26)5-6-20-11(23)3-4-12(20)24/h3-4,17-18,25-26H,5-8H2,1-2H3,(H,15,21)(H,16,22).
What are the key properties of N-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid?
N-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid has a molecular weight of 367.97 g/mol, XLogP of -4.32, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[2-[hydroxy(methyl)boranyl]hydrazinyl]-2-oxoethyl]amino]acetyl]amino]-methylboronamidic acid is sourced from PubChem (CID 91050897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).