tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate

C26H38N4O8 — CID 167470035

About tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate

tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate (PubChem CID 167470035) has the molecular formula C26H38N4O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate
• PubChem CID: 167470035
• Molecular Formula: C26H38N4O8
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.27
• IUPAC Name: tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate
• SMILES: CNC(=O)C(CCC=O)N(C=O)C(=O)c1cc(NCC(=O)NCCOCCC(=O)OC(C)(C)C)ccc1C
• InChI: InChI=1S/C26H38N4O8/c1-18-8-9-19(15-20(18)25(36)30(17-32)21(7-6-12-31)24(35)27-5)29-16-22(33)28-11-14-37-13-10-23(34)38-26(2,3)4/h8-9,12,15,17,21,29H,6-7,10-11,13-14,16H2,1-5H3,(H,27,35)(H,28,33)
• InChIKey: OKOZPTFYFSEHBY-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate (CID 167470035) is tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate is CNC(=O)C(CCC=O)N(C=O)C(=O)c1cc(NCC(=O)NCCOCCC(=O)OC(C)(C)C)ccc1C.

What is the InChIKey of tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate?

The InChIKey is OKOZPTFYFSEHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O8/c1-18-8-9-19(15-20(18)25(36)30(17-32)21(7-6-12-31)24(35)27-5)29-16-22(33)28-11-14-37-13-10-23(34)38-26(2,3)4/h8-9,12,15,17,21,29H,6-7,10-11,13-14,16H2,1-5H3,(H,27,35)(H,28,33).

What are the key properties of tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate?

tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate has a molecular weight of 534.61 g/mol, XLogP of 0.96, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate is sourced from PubChem (CID 167470035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).