benzyl N-[(E,2S)-7-amino-1,7-dioxo-1-[[2-oxo-1-[(4-propan-2-yloxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate

C31H34N6O6 — CID 146363497

About benzyl N-[(E,2S)-7-amino-1,7-dioxo-1-[[2-oxo-1-[(4-propan-2-yloxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate

benzyl N-[(E,2S)-7-amino-1,7-dioxo-1-[[2-oxo-1-[(4-propan-2-yloxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate (PubChem CID 146363497) has the molecular formula C31H34N6O6 and a molecular weight of 586.65 g/mol. Its IUPAC name is benzyl N-[(E,2S)-7-amino-1,7-dioxo-1-[[2-oxo-1-[(4-propan-2-yloxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(E,2S)-7-amino-1,7-dioxo-1-[[2-oxo-1-[(4-propan-2-yloxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate
• PubChem CID: 146363497
• Molecular Formula: C31H34N6O6
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.25
• IUPAC Name: benzyl N-[(E,2S)-7-amino-1,7-dioxo-1-[[2-oxo-1-[(4-propan-2-yloxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate
• SMILES: CC(C)Oc1cccc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(N)=O)NC(=O)OCc4ccccc4)c3=O)nc12
• InChI: InChI=1S/C31H34N6O6/c1-20(2)43-25-15-8-13-22-28(25)36-27(33-22)18-37-17-9-14-24(30(37)40)34-29(39)23(12-6-7-16-26(32)38)35-31(41)42-19-21-10-4-3-5-11-21/h3-5,7-11,13-17,20,23H,6,12,18-19H2,1-2H3,(H2,32,38)(H,33,36)(H,34,39)(H,35,41)/b16-7+/t23-/m0/s1
• InChIKey: JWZFRGNVPFIPKA-YLLUOSTHSA-N
• XLogP: 3.62
• TPSA: 170.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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,2S)-7-amino-1,7-dioxo-1-[[2-oxo-1-[(4-propan-2-yloxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate?

The IUPAC name of benzyl N-[(E,2S)-7-amino-1,7-dioxo-1-[[2-oxo-1-[(4-propan-2-yloxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate (CID 146363497) is benzyl N-[(E,2S)-7-amino-1,7-dioxo-1-[[2-oxo-1-[(4-propan-2-yloxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(E,2S)-7-amino-1,7-dioxo-1-[[2-oxo-1-[(4-propan-2-yloxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate is CC(C)Oc1cccc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(N)=O)NC(=O)OCc4ccccc4)c3=O)nc12.

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

The InChIKey is JWZFRGNVPFIPKA-YLLUOSTHSA-N. The full InChI is InChI=1S/C31H34N6O6/c1-20(2)43-25-15-8-13-22-28(25)36-27(33-22)18-37-17-9-14-24(30(37)40)34-29(39)23(12-6-7-16-26(32)38)35-31(41)42-19-21-10-4-3-5-11-21/h3-5,7-11,13-17,20,23H,6,12,18-19H2,1-2H3,(H2,32,38)(H,33,36)(H,34,39)(H,35,41)/b16-7+/t23-/m0/s1.

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

benzyl N-[(E,2S)-7-amino-1,7-dioxo-1-[[2-oxo-1-[(4-propan-2-yloxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate has a molecular weight of 586.65 g/mol, XLogP of 3.62, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(E,2S)-7-amino-1,7-dioxo-1-[[2-oxo-1-[(4-propan-2-yloxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).