benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate

C30H42N4O5 — CID 129042234

About benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate

benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate (PubChem CID 129042234) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate.

Molecular Properties

• Compound Name: benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate
• PubChem CID: 129042234
• Molecular Formula: C30H42N4O5
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.32
• IUPAC Name: benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate
• SMILES: CC(CCC(=O)OCc1ccccc1)N1CCN(CC(=O)OC(C)(C)C)CCN(C=O)Cc2cccc(n2)C1
• InChI: InChI=1S/C30H42N4O5/c1-24(13-14-28(36)38-22-25-9-6-5-7-10-25)34-18-17-32(21-29(37)39-30(2,3)4)15-16-33(23-35)19-26-11-8-12-27(20-34)31-26/h5-12,23-24H,13-22H2,1-4H3
• InChIKey: SYXHCRKPQLSTEH-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate?

The IUPAC name of benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate (CID 129042234) is benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate.

What is the SMILES notation for benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate?

The canonical SMILES for benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate is CC(CCC(=O)OCc1ccccc1)N1CCN(CC(=O)OC(C)(C)C)CCN(C=O)Cc2cccc(n2)C1.

What is the InChIKey of benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate?

The InChIKey is SYXHCRKPQLSTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-24(13-14-28(36)38-22-25-9-6-5-7-10-25)34-18-17-32(21-29(37)39-30(2,3)4)15-16-33(23-35)19-26-11-8-12-27(20-34)31-26/h5-12,23-24H,13-22H2,1-4H3.

What are the key properties of benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate?

benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate has a molecular weight of 538.69 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[9-formyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]pentanoate is sourced from PubChem (CID 129042234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).