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

C31H46N4O5 — CID 18053953

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

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053953) has the molecular formula C31H46N4O5 and a molecular weight of 554.73 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053953
• Molecular Formula: C31H46N4O5
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.35
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NC2CCCCC2)N(CCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H46N4O5/c1-6-8-9-13-20-35(29(38)25(21-26(32)36)34-30(39)40-31(3,4)5)27(23-18-16-22(7-2)17-19-23)28(37)33-24-14-11-10-12-15-24/h2,16-19,24-25,27H,6,8-15,20-21H2,1,3-5H3,(H2,32,36)(H,33,37)(H,34,39)
• InChIKey: VSIMSUSWLSYVQJ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	4.34
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-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18053953) is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC2CCCCC2)N(CCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1.

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

The InChIKey is VSIMSUSWLSYVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O5/c1-6-8-9-13-20-35(29(38)25(21-26(32)36)34-30(39)40-31(3,4)5)27(23-18-16-22(7-2)17-19-23)28(37)33-24-14-11-10-12-15-24/h2,16-19,24-25,27H,6,8-15,20-21H2,1,3-5H3,(H2,32,36)(H,33,37)(H,34,39).

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

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 554.73 g/mol, XLogP of 4.34, 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-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).