methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propan-2-yl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C30H40FN7O5 — CID 146363880

About methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propan-2-yl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propan-2-yl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363880) has the molecular formula C30H40FN7O5 and a molecular weight of 597.69 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propan-2-yl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propan-2-yl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 146363880
• Molecular Formula: C30H40FN7O5
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.31
• IUPAC Name: methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propan-2-yl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1ccc(C(C)C)n(Cc2nc3c(F)cnc(CC(C)C)c3[nH]2)c1=O
• InChI: InChI=1S/C30H40FN7O5/c1-17(2)14-22-27-26(19(31)15-32-22)35-24(36-27)16-38-23(18(3)4)13-12-21(29(38)41)33-28(40)20(34-30(42)43-7)10-8-9-11-25(39)37(5)6/h9,11-13,15,17-18,20H,8,10,14,16H2,1-7H3,(H,33,40)(H,34,42)(H,35,36)/b11-9+/t20-/m0/s1
• InChIKey: ABPBBJZJZYHFTC-BQYDLMEBSA-N
• XLogP: 3.72
• TPSA: 151.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
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 methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propan-2-yl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propan-2-yl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363880) is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propan-2-yl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propan-2-yl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propan-2-yl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1ccc(C(C)C)n(Cc2nc3c(F)cnc(CC(C)C)c3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propan-2-yl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is ABPBBJZJZYHFTC-BQYDLMEBSA-N. The full InChI is InChI=1S/C30H40FN7O5/c1-17(2)14-22-27-26(19(31)15-32-22)35-24(36-27)16-38-23(18(3)4)13-12-21(29(38)41)33-28(40)20(34-30(42)43-7)10-8-9-11-25(39)37(5)6/h9,11-13,15,17-18,20H,8,10,14,16H2,1-7H3,(H,33,40)(H,34,42)(H,35,36)/b11-9+/t20-/m0/s1.

What are the key properties of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propan-2-yl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propan-2-yl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 597.69 g/mol, XLogP of 3.72, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propan-2-yl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).