benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate

C28H30N4O5 — CID 10720248

About benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate

benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (PubChem CID 10720248) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
• PubChem CID: 10720248
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)NC1(C(=O)OCc2ccccc2)c2cccnc2-c2ncccc21
• InChI: InChI=1S/C28H30N4O5/c1-26(2,3)37-25(35)32-27(4,5)23(33)31-28(24(34)36-17-18-11-7-6-8-12-18)19-13-9-15-29-21(19)22-20(28)14-10-16-30-22/h6-16H,17H2,1-5H3,(H,31,33)(H,32,35)
• InChIKey: PBKDCQKHSGCFRS-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?

The IUPAC name of benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (CID 10720248) is benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate.

What is the SMILES notation for benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?

The canonical SMILES for benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate is CC(C)(C)OC(=O)NC(C)(C)C(=O)NC1(C(=O)OCc2ccccc2)c2cccnc2-c2ncccc21.

What is the InChIKey of benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?

The InChIKey is PBKDCQKHSGCFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-26(2,3)37-25(35)32-27(4,5)23(33)31-28(24(34)36-17-18-11-7-6-8-12-18)19-13-9-15-29-21(19)22-20(28)14-10-16-30-22/h6-16H,17H2,1-5H3,(H,31,33)(H,32,35).

What are the key properties of benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?

benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate is sourced from PubChem (CID 10720248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).