methyl N-[1-[[1-[[5,6-difluoro-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

C29H36F2N6O6 — CID 175137807

About methyl N-[1-[[1-[[5,6-difluoro-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[1-[[1-[[5,6-difluoro-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 175137807) has the molecular formula C29H36F2N6O6 and a molecular weight of 602.64 g/mol. Its IUPAC name is methyl N-[1-[[1-[[5,6-difluoro-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[1-[[5,6-difluoro-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 175137807
• Molecular Formula: C29H36F2N6O6
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.27
• IUPAC Name: methyl N-[1-[[1-[[5,6-difluoro-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3cc(F)c(F)cc3n2CCOC(C)C)c1=O
• InChI: InChI=1S/C29H36F2N6O6/c1-18(2)43-14-13-37-24-16-20(31)19(30)15-23(24)32-25(37)17-36-12-8-10-22(28(36)40)33-27(39)21(34-29(41)42-5)9-6-7-11-26(38)35(3)4/h7-8,10-12,15-16,18,21H,6,9,13-14,17H2,1-5H3,(H,33,39)(H,34,41)
• InChIKey: KIDSGKBIYJYGGA-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 136.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[1-[[5,6-difluoro-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[1-[[5,6-difluoro-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 175137807) is methyl N-[1-[[1-[[5,6-difluoro-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[1-[[5,6-difluoro-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[1-[[5,6-difluoro-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3cc(F)c(F)cc3n2CCOC(C)C)c1=O.

What is the InChIKey of methyl N-[1-[[1-[[5,6-difluoro-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is KIDSGKBIYJYGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O6/c1-18(2)43-14-13-37-24-16-20(31)19(30)15-23(24)32-25(37)17-36-12-8-10-22(28(36)40)33-27(39)21(34-29(41)42-5)9-6-7-11-26(38)35(3)4/h7-8,10-12,15-16,18,21H,6,9,13-14,17H2,1-5H3,(H,33,39)(H,34,41).

What are the key properties of methyl N-[1-[[1-[[5,6-difluoro-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[1-[[1-[[5,6-difluoro-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 602.64 g/mol, XLogP of 3.04, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[1-[[5,6-difluoro-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 175137807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).