tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate

C28H42N4O5 — CID 18053963

About tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053963) has the molecular formula C28H42N4O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053963
• Molecular Formula: C28H42N4O5
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.32
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC(C)C)N(CCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H42N4O5/c1-8-10-11-14-17-32(26(35)22(18-23(29)33)31-27(36)37-28(5,6)7)24(25(34)30-19(3)4)21-16-13-12-15-20(21)9-2/h2,12-13,15-16,19,22,24H,8,10-11,14,17-18H2,1,3-7H3,(H2,29,33)(H,30,34)(H,31,36)
• InChIKey: KGHNOELPTGJCGF-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18053963) is tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)C)N(CCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is KGHNOELPTGJCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O5/c1-8-10-11-14-17-32(26(35)22(18-23(29)33)31-27(36)37-28(5,6)7)24(25(34)30-19(3)4)21-16-13-12-15-20(21)9-2/h2,12-13,15-16,19,22,24H,8,10-11,14,17-18H2,1,3-7H3,(H2,29,33)(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 514.67 g/mol, XLogP of 3.41, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).