methyl 3-[[2-[[[3-(hexoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C33H37N7O6 — CID 73214334

About methyl 3-[[2-[[[3-(hexoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

methyl 3-[[2-[[[3-(hexoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 73214334) has the molecular formula C33H37N7O6 and a molecular weight of 627.70 g/mol. Its IUPAC name is methyl 3-[[2-[[[3-(hexoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[[[3-(hexoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 73214334
• Molecular Formula: C33H37N7O6
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.28
• IUPAC Name: methyl 3-[[2-[[[3-(hexoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCCCCCOC(=O)Nc1noc2ccc(NCc3nc4cc(C(=O)N(CCC(=O)OC)c5ccccn5)ccc4n3C)cc12
• InChI: InChI=1S/C33H37N7O6/c1-4-5-6-9-18-45-33(43)37-31-24-20-23(12-14-27(24)46-38-31)35-21-29-36-25-19-22(11-13-26(25)39(29)2)32(42)40(17-15-30(41)44-3)28-10-7-8-16-34-28/h7-8,10-14,16,19-20,35H,4-6,9,15,17-18,21H2,1-3H3,(H,37,38,43)
• InChIKey: FCVRMQLUGGVKRV-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 153.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
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 methyl 3-[[2-[[[3-(hexoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of methyl 3-[[2-[[[3-(hexoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 73214334) is methyl 3-[[2-[[[3-(hexoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for methyl 3-[[2-[[[3-(hexoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for methyl 3-[[2-[[[3-(hexoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCCCCCOC(=O)Nc1noc2ccc(NCc3nc4cc(C(=O)N(CCC(=O)OC)c5ccccn5)ccc4n3C)cc12.

What is the InChIKey of methyl 3-[[2-[[[3-(hexoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is FCVRMQLUGGVKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O6/c1-4-5-6-9-18-45-33(43)37-31-24-20-23(12-14-27(24)46-38-31)35-21-29-36-25-19-22(11-13-26(25)39(29)2)32(42)40(17-15-30(41)44-3)28-10-7-8-16-34-28/h7-8,10-14,16,19-20,35H,4-6,9,15,17-18,21H2,1-3H3,(H,37,38,43).

What are the key properties of methyl 3-[[2-[[[3-(hexoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

methyl 3-[[2-[[[3-(hexoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 627.70 g/mol, XLogP of 6.06, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[[[3-(hexoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 73214334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).