deuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate

C12H17N3O5 — CID 140714223

IUPACdeuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate
SMILES[2H]OC(=O)NCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17N3O5/c16-9(13-8-14-12(19)20)4-2-1-3-7-15-10(17)5-6-11(15)18/h5-6,14H,1-4,7-8H2,(H,13,16)(H,19,20)/i/hD
InChIKeyAGMXSCYCEIGAMF-DYCDLGHISA-N
MW284.29 g/mol
LogP-0.19
Rot. Bonds8

About deuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate

deuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate (PubChem CID 140714223) has the molecular formula C12H17N3O5 and a molecular weight of 284.29 g/mol. Its IUPAC name is deuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate.

Molecular Properties

Compound Namedeuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate
PubChem CID140714223
Molecular FormulaC12H17N3O5
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Namedeuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate
SMILES[2H]OC(=O)NCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17N3O5/c16-9(13-8-14-12(19)20)4-2-1-3-7-15-10(17)5-6-11(15)18/h5-6,14H,1-4,7-8H2,(H,13,16)(H,19,20)/i/hD
InChIKeyAGMXSCYCEIGAMF-DYCDLGHISA-N
XLogP-0.19
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
CID 121412813
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
5-(2,5-dioxopyrrol-1-yl)-N-ethylpentanamide;ethane
CID 145076729
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
CID 20719178
CID 170745532
CID 170745532
5-(2,5-dioxopyrrol-1-yl)pentanehydrazide;hydrochloride
CID 91667264
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid
CID 71468255
N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 118577605
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496

Frequently Asked Questions

What is the IUPAC name of deuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate?
The IUPAC name of deuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate (CID 140714223) is deuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate.
What is the SMILES notation for deuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate?
The canonical SMILES for deuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate is [2H]OC(=O)NCNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of deuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate?
The InChIKey is AGMXSCYCEIGAMF-DYCDLGHISA-N. The full InChI is InChI=1S/C12H17N3O5/c16-9(13-8-14-12(19)20)4-2-1-3-7-15-10(17)5-6-11(15)18/h5-6,14H,1-4,7-8H2,(H,13,16)(H,19,20)/i/hD.
What are the key properties of deuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate?
deuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate has a molecular weight of 284.29 g/mol, XLogP of -0.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate is sourced from PubChem (CID 140714223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).