tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate

C29H44N4O5 — CID 18053964

About tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053964) has the molecular formula C29H44N4O5 and a molecular weight of 528.69 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053964
• Molecular Formula: C29H44N4O5
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.33
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC(C)(C)C)N(CCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H44N4O5/c1-9-11-12-15-18-33(26(36)22(19-23(30)34)31-27(37)38-29(6,7)8)24(25(35)32-28(3,4)5)21-17-14-13-16-20(21)10-2/h2,13-14,16-17,22,24H,9,11-12,15,18-19H2,1,3-8H3,(H2,30,34)(H,31,37)(H,32,35)
• InChIKey: MMMILQKPVQEAKD-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	3.80
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-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18053964) is tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)(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-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is MMMILQKPVQEAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O5/c1-9-11-12-15-18-33(26(36)22(19-23(30)34)31-27(37)38-29(6,7)8)24(25(35)32-28(3,4)5)21-17-14-13-16-20(21)10-2/h2,13-14,16-17,22,24H,9,11-12,15,18-19H2,1,3-8H3,(H2,30,34)(H,31,37)(H,32,35).

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

tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 528.69 g/mol, XLogP of 3.80, 12 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-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).