methyl N-[(E,3S)-8-amino-1-[1-[[7-(1,1-difluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

C28H32F2N4O5 — CID 159948472

About methyl N-[(E,3S)-8-amino-1-[1-[[7-(1,1-difluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

methyl N-[(E,3S)-8-amino-1-[1-[[7-(1,1-difluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (PubChem CID 159948472) has the molecular formula C28H32F2N4O5 and a molecular weight of 542.58 g/mol. Its IUPAC name is methyl N-[(E,3S)-8-amino-1-[1-[[7-(1,1-difluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E,3S)-8-amino-1-[1-[[7-(1,1-difluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
• PubChem CID: 159948472
• Molecular Formula: C28H32F2N4O5
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.23
• IUPAC Name: methyl N-[(E,3S)-8-amino-1-[1-[[7-(1,1-difluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Cc1cccn(CC2=Nc3c(cccc3C(F)(F)C(C)C)C2)c1=O
• InChI: InChI=1S/C28H32F2N4O5/c1-17(2)28(29,30)21-10-6-8-18-14-20(32-25(18)21)16-34-13-7-9-19(26(34)37)15-23(35)22(33-27(38)39-3)11-4-5-12-24(31)36/h5-10,12-13,17,22H,4,11,14-16H2,1-3H3,(H2,31,36)(H,33,38)/b12-5+/t22-/m0/s1
• InChIKey: OBUISABJLGRXOR-GLOIGSRVSA-N
• XLogP: 3.58
• TPSA: 132.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,3S)-8-amino-1-[1-[[7-(1,1-difluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The IUPAC name of methyl N-[(E,3S)-8-amino-1-[1-[[7-(1,1-difluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (CID 159948472) is methyl N-[(E,3S)-8-amino-1-[1-[[7-(1,1-difluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.

What is the SMILES notation for methyl N-[(E,3S)-8-amino-1-[1-[[7-(1,1-difluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The canonical SMILES for methyl N-[(E,3S)-8-amino-1-[1-[[7-(1,1-difluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Cc1cccn(CC2=Nc3c(cccc3C(F)(F)C(C)C)C2)c1=O.

What is the InChIKey of methyl N-[(E,3S)-8-amino-1-[1-[[7-(1,1-difluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The InChIKey is OBUISABJLGRXOR-GLOIGSRVSA-N. The full InChI is InChI=1S/C28H32F2N4O5/c1-17(2)28(29,30)21-10-6-8-18-14-20(32-25(18)21)16-34-13-7-9-19(26(34)37)15-23(35)22(33-27(38)39-3)11-4-5-12-24(31)36/h5-10,12-13,17,22H,4,11,14-16H2,1-3H3,(H2,31,36)(H,33,38)/b12-5+/t22-/m0/s1.

What are the key properties of methyl N-[(E,3S)-8-amino-1-[1-[[7-(1,1-difluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

methyl N-[(E,3S)-8-amino-1-[1-[[7-(1,1-difluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate has a molecular weight of 542.58 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,3S)-8-amino-1-[1-[[7-(1,1-difluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is sourced from PubChem (CID 159948472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).