2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C30H38N6O7 — CID 155093886

About 2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 155093886) has the molecular formula C30H38N6O7 and a molecular weight of 594.67 g/mol. Its IUPAC name is 2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: 2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 155093886
• Molecular Formula: C30H38N6O7
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.28
• IUPAC Name: 2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)OCCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccccc3o1)n2C
• InChI: InChI=1S/C30H38N6O7/c1-18(2)24(34-29(39)43-30(3,4)5)26(38)41-16-15-40-14-13-31-25(37)19-11-12-22-21(17-19)32-27(36(22)6)35-28-33-20-9-7-8-10-23(20)42-28/h7-12,17-18,24H,13-16H2,1-6H3,(H,31,37)(H,34,39)(H,32,33,35)
• InChIKey: BEPJKGZNFQYHFQ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 158.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of 2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 155093886) is 2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for 2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for 2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)OCCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccccc3o1)n2C.

What is the InChIKey of 2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is BEPJKGZNFQYHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O7/c1-18(2)24(34-29(39)43-30(3,4)5)26(38)41-16-15-40-14-13-31-25(37)19-11-12-22-21(17-19)32-27(36(22)6)35-28-33-20-9-7-8-10-23(20)42-28/h7-12,17-18,24H,13-16H2,1-6H3,(H,31,37)(H,34,39)(H,32,33,35).

What are the key properties of 2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 594.67 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 155093886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).