tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C33H45N3O7 — CID 166884272

About tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 166884272) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 166884272
• Molecular Formula: C33H45N3O7
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.33
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: C#Cc1ccccc1CN(C(=O)CCC(=O)NCCOCCOCCOCCNC(=O)OC(C)(C)C)c1ccccc1C
• InChI: InChI=1S/C33H45N3O7/c1-6-27-12-8-9-13-28(27)25-36(29-14-10-7-11-26(29)2)31(38)16-15-30(37)34-17-19-40-21-23-42-24-22-41-20-18-35-32(39)43-33(3,4)5/h1,7-14H,15-25H2,2-5H3,(H,34,37)(H,35,39)
• InChIKey: SLSIGSDBEBEELN-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 166884272) is tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is C#Cc1ccccc1CN(C(=O)CCC(=O)NCCOCCOCCOCCNC(=O)OC(C)(C)C)c1ccccc1C.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is SLSIGSDBEBEELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O7/c1-6-27-12-8-9-13-28(27)25-36(29-14-10-7-11-26(29)2)31(38)16-15-30(37)34-17-19-40-21-23-42-24-22-41-20-18-35-32(39)43-33(3,4)5/h1,7-14H,15-25H2,2-5H3,(H,34,37)(H,35,39).

What are the key properties of tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 595.74 g/mol, XLogP of 3.98, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 166884272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).