methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C26H32N6O5 — CID 146363571

About methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363571) has the molecular formula C26H32N6O5 and a molecular weight of 508.58 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 146363571
• Molecular Formula: C26H32N6O5
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.24
• IUPAC Name: methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2nc3c(CC(C)C)cccc3[nH]2)c1=O
• InChI: InChI=1S/C26H32N6O5/c1-16(2)14-17-8-6-10-18-23(17)31-22(28-18)15-32-13-7-11-20(25(32)35)29-24(34)19(30-26(36)37-3)9-4-5-12-21(27)33/h5-8,10-13,16,19H,4,9,14-15H2,1-3H3,(H2,27,33)(H,28,31)(H,29,34)(H,30,36)/b12-5+/t19-/m0/s1
• InChIKey: LBMDALSPLYQWGG-LTMNZSFGSA-N
• XLogP: 2.46
• TPSA: 161.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
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,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363571) is methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2nc3c(CC(C)C)cccc3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is LBMDALSPLYQWGG-LTMNZSFGSA-N. The full InChI is InChI=1S/C26H32N6O5/c1-16(2)14-17-8-6-10-18-23(17)31-22(28-18)15-32-13-7-11-20(25(32)35)29-24(34)19(30-26(36)37-3)9-4-5-12-21(27)33/h5-8,10-13,16,19H,4,9,14-15H2,1-3H3,(H2,27,33)(H,28,31)(H,29,34)(H,30,36)/b12-5+/t19-/m0/s1.

What are the key properties of methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 508.58 g/mol, XLogP of 2.46, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).