tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate

C33H45N3O4 — CID 18014643

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014643) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18014643
• Molecular Formula: C33H45N3O4
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.34
• IUPAC Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(CCCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H45N3O4/c1-9-11-12-13-16-22-36(31(38)25(5)34-32(39)40-33(6,7)8)29(27-21-15-14-20-26(27)10-2)30(37)35-28-23(3)18-17-19-24(28)4/h2,14-15,17-21,25,29H,9,11-13,16,22H2,1,3-8H3,(H,34,39)(H,35,37)
• InChIKey: FKNUZUISMSOQCL-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate (CID 18014643) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(CCCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is FKNUZUISMSOQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-9-11-12-13-16-22-36(31(38)25(5)34-32(39)40-33(6,7)8)29(27-21-15-14-20-26(27)10-2)30(37)35-28-23(3)18-17-19-24(28)4/h2,14-15,17-21,25,29H,9,11-13,16,22H2,1,3-8H3,(H,34,39)(H,35,37).

What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 547.74 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).