(3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide

C18H24N4O4 — CID 59975151

IUPAC(3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide
SMILESCNc1ccc2n(c1=O)[C@H](C(=O)N[C@H](/C=C/C(C)=O)CCC(N)=O)CC2
InChIInChI=1S/C18H24N4O4/c1-11(23)3-4-12(5-10-16(19)24)21-17(25)15-9-7-13-6-8-14(20-2)18(26)22(13)15/h3-4,6,8,12,15,20H,5,7,9-10H2,1-2H3,(H2,19,24)(H,21,25)/b4-3+/t12-,15+/m1/s1
InChIKeyQOAWUQJJHZLSJL-FMZFVKQPSA-N
MW360.41 g/mol
LogP0.27
Rot. Bonds8

About (3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide

(3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide (PubChem CID 59975151) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is (3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide
PubChem CID59975151
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name(3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide
SMILESCNc1ccc2n(c1=O)[C@H](C(=O)N[C@H](/C=C/C(C)=O)CCC(N)=O)CC2
InChIInChI=1S/C18H24N4O4/c1-11(23)3-4-12(5-10-16(19)24)21-17(25)15-9-7-13-6-8-14(20-2)18(26)22(13)15/h3-4,6,8,12,15,20H,5,7,9-10H2,1-2H3,(H2,19,24)(H,21,25)/b4-3+/t12-,15+/m1/s1
InChIKeyQOAWUQJJHZLSJL-FMZFVKQPSA-N
XLogP0.27
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
The IUPAC name of (3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide (CID 59975151) is (3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
The canonical SMILES for (3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide is CNc1ccc2n(c1=O)[C@H](C(=O)N[C@H](/C=C/C(C)=O)CCC(N)=O)CC2.
What is the InChIKey of (3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
The InChIKey is QOAWUQJJHZLSJL-FMZFVKQPSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-11(23)3-4-12(5-10-16(19)24)21-17(25)15-9-7-13-6-8-14(20-2)18(26)22(13)15/h3-4,6,8,12,15,20H,5,7,9-10H2,1-2H3,(H2,19,24)(H,21,25)/b4-3+/t12-,15+/m1/s1.
What are the key properties of (3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
(3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(E,4S)-1-amino-1,7-dioxooct-5-en-4-yl]-6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 59975151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).