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

C30H31N7O6 — CID 73214409

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

ethyl 3-[[2-[[[3-(ethoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 73214409) has the molecular formula C30H31N7O6 and a molecular weight of 585.62 g/mol. Its IUPAC name is ethyl 3-[[2-[[[3-(ethoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[[3-(ethoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 73214409
• Molecular Formula: C30H31N7O6
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.23
• IUPAC Name: ethyl 3-[[2-[[[3-(ethoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc3onc(NC(=O)OCC)c3c1)n2C)c1ccccn1
• InChI: InChI=1S/C30H31N7O6/c1-4-41-27(38)13-15-37(25-8-6-7-14-31-25)29(39)19-9-11-23-22(16-19)33-26(36(23)3)18-32-20-10-12-24-21(17-20)28(35-43-24)34-30(40)42-5-2/h6-12,14,16-17,32H,4-5,13,15,18H2,1-3H3,(H,34,35,40)
• InChIKey: WNIITGHORBYHMH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 153.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[[[3-(ethoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 73214409) is ethyl 3-[[2-[[[3-(ethoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[[[3-(ethoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc3onc(NC(=O)OCC)c3c1)n2C)c1ccccn1.

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

The InChIKey is WNIITGHORBYHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O6/c1-4-41-27(38)13-15-37(25-8-6-7-14-31-25)29(39)19-9-11-23-22(16-19)33-26(36(23)3)18-32-20-10-12-24-21(17-20)28(35-43-24)34-30(40)42-5-2/h6-12,14,16-17,32H,4-5,13,15,18H2,1-3H3,(H,34,35,40).

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

ethyl 3-[[2-[[[3-(ethoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 585.62 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[[3-(ethoxycarbonylamino)-1,2-benzoxazol-5-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 73214409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).