[(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C24H26FN5O5 — CID 146349082

About [(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146349082) has the molecular formula C24H26FN5O5 and a molecular weight of 483.50 g/mol. Its IUPAC name is [(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• PubChem CID: 146349082
• Molecular Formula: C24H26FN5O5
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.19
• IUPAC Name: [(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)O[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2cc3cc(F)ccc3[nH]2)c1=O
• InChI: InChI=1S/C24H26FN5O5/c1-29(2)24(34)35-20(7-3-4-8-21(26)31)22(32)28-19-6-5-11-30(23(19)33)14-17-13-15-12-16(25)9-10-18(15)27-17/h4-6,8-13,20,27H,3,7,14H2,1-2H3,(H2,26,31)(H,28,32)/b8-4+/t20-/m0/s1
• InChIKey: MLSOFVTVNYWIAU-BFSLETRISA-N
• XLogP: 2.34
• TPSA: 139.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146349082) is [(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)O[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2cc3cc(F)ccc3[nH]2)c1=O.

What is the InChIKey of [(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The InChIKey is MLSOFVTVNYWIAU-BFSLETRISA-N. The full InChI is InChI=1S/C24H26FN5O5/c1-29(2)24(34)35-20(7-3-4-8-21(26)31)22(32)28-19-6-5-11-30(23(19)33)14-17-13-15-12-16(25)9-10-18(15)27-17/h4-6,8-13,20,27H,3,7,14H2,1-2H3,(H2,26,31)(H,28,32)/b8-4+/t20-/m0/s1.

What are the key properties of [(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

[(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 483.50 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146349082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).