benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate

C30H37N7O6 — CID 155797702

About benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate

benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate (PubChem CID 155797702) has the molecular formula C30H37N7O6 and a molecular weight of 591.67 g/mol. Its IUPAC name is benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate
• PubChem CID: 155797702
• Molecular Formula: C30H37N7O6
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.28
• IUPAC Name: benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC)c2n1CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H37N7O6/c1-4-37-24(16-20(2)35-37)28(39)34-29-33-23-17-22(27(31)38)18-25(42-15-9-14-41-3)26(23)36(29)13-8-12-32-30(40)43-19-21-10-6-5-7-11-21/h5-7,10-11,16-18H,4,8-9,12-15,19H2,1-3H3,(H2,31,38)(H,32,40)(H,33,34,39)
• InChIKey: ZNVBVVKAQBTDQW-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 164.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate?

The IUPAC name of benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate (CID 155797702) is benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate.

What is the SMILES notation for benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate?

The canonical SMILES for benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC)c2n1CCCNC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate?

The InChIKey is ZNVBVVKAQBTDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O6/c1-4-37-24(16-20(2)35-37)28(39)34-29-33-23-17-22(27(31)38)18-25(42-15-9-14-41-3)26(23)36(29)13-8-12-32-30(40)43-19-21-10-6-5-7-11-21/h5-7,10-11,16-18H,4,8-9,12-15,19H2,1-3H3,(H2,31,38)(H,32,40)(H,33,34,39).

What are the key properties of benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate?

benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate has a molecular weight of 591.67 g/mol, XLogP of 3.64, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 155797702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).