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

C27H34N6O5 — CID 175356742

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

methyl N-[7-amino-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 175356742) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is methyl N-[7-amino-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[7-amino-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 175356742
• Molecular Formula: C27H34N6O5
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.26
• IUPAC Name: methyl N-[7-amino-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CCC=CC(N)=O)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cccc3[nH]2)c1=O
• InChI: InChI=1S/C27H34N6O5/c1-27(2,3)15-17-9-7-11-18-23(17)32-22(29-18)16-33-14-8-12-20(25(33)36)30-24(35)19(31-26(37)38-4)10-5-6-13-21(28)34/h6-9,11-14,19H,5,10,15-16H2,1-4H3,(H2,28,34)(H,29,32)(H,30,35)(H,31,37)
• InChIKey: BDGBDFRKACSUGG-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 161.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.85
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-[7-amino-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[7-amino-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 175356742) is methyl N-[7-amino-1-[[1-[[4-(2,2-dimethylpropyl)-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-[7-amino-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

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

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

The InChIKey is BDGBDFRKACSUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-27(2,3)15-17-9-7-11-18-23(17)32-22(29-18)16-33-14-8-12-20(25(33)36)30-24(35)19(31-26(37)38-4)10-5-6-13-21(28)34/h6-9,11-14,19H,5,10,15-16H2,1-4H3,(H2,28,34)(H,29,32)(H,30,35)(H,31,37).

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

methyl N-[7-amino-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 522.61 g/mol, XLogP of 2.85, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[7-amino-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 175356742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).