tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate

C15H23N3O5 — CID 154932340

IUPACtert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H23N3O5/c1-15(2,3)23-14(22)17-8-4-5-11(19)16-9-10-18-12(20)6-7-13(18)21/h6-7H,4-5,8-10H2,1-3H3,(H,16,19)(H,17,22)
InChIKeyMXJAQUGCLZLLAY-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.33
Rot. Bonds7

About tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate

tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate (PubChem CID 154932340) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
PubChem CID154932340
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Nametert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H23N3O5/c1-15(2,3)23-14(22)17-8-4-5-11(19)16-9-10-18-12(20)6-7-13(18)21/h6-7H,4-5,8-10H2,1-3H3,(H,16,19)(H,17,22)
InChIKeyMXJAQUGCLZLLAY-UHFFFAOYSA-N
XLogP0.33
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

tert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate
CID 146593247
tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
CID 154776106
tert-butyl N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbamate
CID 75535065
tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate
CID 155322473
tert-butyl N-[4-(ethylamino)-4-oxobutyl]carbamate
CID 11138962
tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate
CID 140783484
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-5-oxopentan-2-yl]sulfinyl-4-methylpentanamide
CID 159317108
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;tert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]carbamate
CID 162148016
3-(2,5-dioxopyrrol-1-yl)-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide
CID 123808310
N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 118446686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate (CID 154932340) is tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate?
The InChIKey is MXJAQUGCLZLLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5/c1-15(2,3)23-14(22)17-8-4-5-11(19)16-9-10-18-12(20)6-7-13(18)21/h6-7H,4-5,8-10H2,1-3H3,(H,16,19)(H,17,22).
What are the key properties of tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate has a molecular weight of 325.37 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 154932340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).