2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid

C13H19N3O5 — CID 121412813

IUPAC2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
SMILESO=C(O)NCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19N3O5/c17-10(14-7-8-15-13(20)21)4-2-1-3-9-16-11(18)5-6-12(16)19/h5-6,15H,1-4,7-9H2,(H,14,17)(H,20,21)
InChIKeyBRUSSWNFMFXCCJ-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.14
Rot. Bonds9

About 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid

2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid (PubChem CID 121412813) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
PubChem CID121412813
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
SMILESO=C(O)NCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19N3O5/c17-10(14-7-8-15-13(20)21)4-2-1-3-9-16-11(18)5-6-12(16)19/h5-6,15H,1-4,7-9H2,(H,14,17)(H,20,21)
InChIKeyBRUSSWNFMFXCCJ-UHFFFAOYSA-N
XLogP-0.14
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(2,5-dioxopyrrol-1-yl)hexylcarbamic acid
CID 90457556
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
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
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
3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid
CID 168749936
deuterio N-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]carbamate
CID 140714223
5-(2,5-dioxopyrrol-1-yl)-N-ethylpentanamide;ethane
CID 145076729
6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 166090102
2-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid
CID 134496669
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid?
The IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid (CID 121412813) is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid.
What is the SMILES notation for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid?
The canonical SMILES for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid is O=C(O)NCCNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid?
The InChIKey is BRUSSWNFMFXCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c17-10(14-7-8-15-13(20)21)4-2-1-3-9-16-11(18)5-6-12(16)19/h5-6,15H,1-4,7-9H2,(H,14,17)(H,20,21).
What are the key properties of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid?
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid has a molecular weight of 297.31 g/mol, XLogP of -0.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid is sourced from PubChem (CID 121412813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).