[(E,2S)-7-amino-1-[[1-[[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

C25H28N6O6 — CID 146348876

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

[(E,2S)-7-amino-1-[[1-[[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 146348876) has the molecular formula C25H28N6O6 and a molecular weight of 508.54 g/mol. Its IUPAC name is [(E,2S)-7-amino-1-[[1-[[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(E,2S)-7-amino-1-[[1-[[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
• PubChem CID: 146348876
• Molecular Formula: C25H28N6O6
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.21
• IUPAC Name: [(E,2S)-7-amino-1-[[1-[[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
• SMILES: NC(=O)/C=C/CC[C@H](NC(=O)O)C(=O)Nc1cccn(Cc2nc3c(OCC4CC4)cccc3[nH]2)c1=O
• InChI: InChI=1S/C25H28N6O6/c26-20(32)9-2-1-5-17(29-25(35)36)23(33)28-18-7-4-12-31(24(18)34)13-21-27-16-6-3-8-19(22(16)30-21)37-14-15-10-11-15/h2-4,6-9,12,15,17,29H,1,5,10-11,13-14H2,(H2,26,32)(H,27,30)(H,28,33)(H,35,36)/b9-2+/t17-/m0/s1
• InChIKey: KTLAARPXDZHJSG-IPXWJDOSSA-N
• XLogP: 1.96
• TPSA: 181.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
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 [(E,2S)-7-amino-1-[[1-[[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The IUPAC name of [(E,2S)-7-amino-1-[[1-[[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 146348876) is [(E,2S)-7-amino-1-[[1-[[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

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

The canonical SMILES for [(E,2S)-7-amino-1-[[1-[[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is NC(=O)/C=C/CC[C@H](NC(=O)O)C(=O)Nc1cccn(Cc2nc3c(OCC4CC4)cccc3[nH]2)c1=O.

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

The InChIKey is KTLAARPXDZHJSG-IPXWJDOSSA-N. The full InChI is InChI=1S/C25H28N6O6/c26-20(32)9-2-1-5-17(29-25(35)36)23(33)28-18-7-4-12-31(24(18)34)13-21-27-16-6-3-8-19(22(16)30-21)37-14-15-10-11-15/h2-4,6-9,12,15,17,29H,1,5,10-11,13-14H2,(H2,26,32)(H,27,30)(H,28,33)(H,35,36)/b9-2+/t17-/m0/s1.

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

[(E,2S)-7-amino-1-[[1-[[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 508.54 g/mol, XLogP of 1.96, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S)-7-amino-1-[[1-[[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146348876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).