tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine

C32H50N8O7S — CID 171561248

About tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine

tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine (PubChem CID 171561248) has the molecular formula C32H50N8O7S and a molecular weight of 690.87 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine
• PubChem CID: 171561248
• Molecular Formula: C32H50N8O7S
• Molecular Weight: 690.87 g/mol
• Exact Mass: 690.35
• IUPAC Name: tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine
• SMILES: CCOC=O.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCSC)c2n1C/C=C/CNC(=O)OC(C)(C)C.CN
• InChI: InChI=1S/C28H39N7O5S.C3H6O2.CH5N/c1-7-35-21(15-18(2)33-35)25(37)32-26-31-20-16-19(24(29)36)17-22(39-13-10-14-41-6)23(20)34(26)12-9-8-11-30-27(38)40-28(3,4)5;1-2-5-3-4;1-2/h8-9,15-17H,7,10-14H2,1-6H3,(H2,29,36)(H,30,38)(H,31,32,37);3H,2H2,1H3;2H2,1H3/b9-8+
• InChIKey: VPAQSXWZAUXSGB-YEUQMBKVSA-N
• XLogP: 3.88
• TPSA: 207.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.87
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine?

The IUPAC name of tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine (CID 171561248) is tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine.

What is the SMILES notation for tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine?

The canonical SMILES for tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine is CCOC=O.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCSC)c2n1C/C=C/CNC(=O)OC(C)(C)C.CN.

What is the InChIKey of tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine?

The InChIKey is VPAQSXWZAUXSGB-YEUQMBKVSA-N. The full InChI is InChI=1S/C28H39N7O5S.C3H6O2.CH5N/c1-7-35-21(15-18(2)33-35)25(37)32-26-31-20-16-19(24(29)36)17-22(39-13-10-14-41-6)23(20)34(26)12-9-8-11-30-27(38)40-28(3,4)5;1-2-5-3-4;1-2/h8-9,15-17H,7,10-14H2,1-6H3,(H2,29,36)(H,30,38)(H,31,32,37);3H,2H2,1H3;2H2,1H3/b9-8+;;.

What are the key properties of tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine?

tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine has a molecular weight of 690.87 g/mol, XLogP of 3.88, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanylpropoxy)benzimidazol-1-yl]but-2-enyl]carbamate;ethyl formate;methanamine is sourced from PubChem (CID 171561248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).