tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate

C26H37N7O5 — CID 155456512

About tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate

tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate (PubChem CID 155456512) has the molecular formula C26H37N7O5 and a molecular weight of 527.63 g/mol. Its IUPAC name is tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate
• PubChem CID: 155456512
• Molecular Formula: C26H37N7O5
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.29
• IUPAC Name: tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate
• SMILES: CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)OC(C)(C)C)c21
• InChI: InChI=1S/C26H37N7O5/c1-7-11-32-21-18(29-24(32)30-23(35)19-13-16(3)31-33(19)8-2)14-17(22(27)34)15-20(21)37-12-9-10-28-25(36)38-26(4,5)6/h13-15H,7-12H2,1-6H3,(H2,27,34)(H,28,36)(H,29,30,35)
• InChIKey: VSVRCOQFGATFOJ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 155.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate (CID 155456512) is tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate is CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)OC(C)(C)C)c21.

What is the InChIKey of tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate?

The InChIKey is VSVRCOQFGATFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O5/c1-7-11-32-21-18(29-24(32)30-23(35)19-13-16(3)31-33(19)8-2)14-17(22(27)34)15-20(21)37-12-9-10-28-25(36)38-26(4,5)6/h13-15H,7-12H2,1-6H3,(H2,27,34)(H,28,36)(H,29,30,35).

What are the key properties of tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate?

tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate has a molecular weight of 527.63 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate is sourced from PubChem (CID 155456512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).