benzyl N-[(E)-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

C32H36N6O5 — CID 175356369

About benzyl N-[(E)-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

benzyl N-[(E)-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 175356369) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is benzyl N-[(E)-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: benzyl N-[(E)-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: 175356369
• Molecular Formula: C32H36N6O5
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.27
• IUPAC Name: benzyl N-[(E)-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: CC(C)Cc1cccc2[nH]c(Cn3cccc(NC(=O)C(CC/C=C/C(N)=O)NC(=O)OCc4ccccc4)c3=O)nc12
• InChI: InChI=1S/C32H36N6O5/c1-21(2)18-23-12-8-14-24-29(23)37-28(34-24)19-38-17-9-15-26(31(38)41)35-30(40)25(13-6-7-16-27(33)39)36-32(42)43-20-22-10-4-3-5-11-22/h3-5,7-12,14-17,21,25H,6,13,18-20H2,1-2H3,(H2,33,39)(H,34,37)(H,35,40)(H,36,42)/b16-7+
• InChIKey: RBTMVBKXGZDPDG-FRKPEAEDSA-N
• XLogP: 4.03
• TPSA: 161.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	4.03
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 benzyl N-[(E)-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 benzyl N-[(E)-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 175356369) is benzyl N-[(E)-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 benzyl N-[(E)-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 benzyl N-[(E)-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 CC(C)Cc1cccc2[nH]c(Cn3cccc(NC(=O)C(CC/C=C/C(N)=O)NC(=O)OCc4ccccc4)c3=O)nc12.

What is the InChIKey of benzyl N-[(E)-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 RBTMVBKXGZDPDG-FRKPEAEDSA-N. The full InChI is InChI=1S/C32H36N6O5/c1-21(2)18-23-12-8-14-24-29(23)37-28(34-24)19-38-17-9-15-26(31(38)41)35-30(40)25(13-6-7-16-27(33)39)36-32(42)43-20-22-10-4-3-5-11-22/h3-5,7-12,14-17,21,25H,6,13,18-20H2,1-2H3,(H2,33,39)(H,34,37)(H,35,40)(H,36,42)/b16-7+.

What are the key properties of benzyl N-[(E)-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?

benzyl N-[(E)-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 584.68 g/mol, XLogP of 4.03, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(E)-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 175356369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).