tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate

C32H52N4O5 — CID 18054748

About tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054748) has the molecular formula C32H52N4O5 and a molecular weight of 572.79 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054748
• Molecular Formula: C32H52N4O5
• Molecular Weight: 572.79 g/mol
• Exact Mass: 572.39
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1
• InChI: InChI=1S/C32H52N4O5/c1-6-7-8-9-10-14-20-36(30(39)26(22-27(33)37)35-31(40)41-32(3,4)5)28(24-17-15-16-23(2)21-24)29(38)34-25-18-12-11-13-19-25/h15-17,21,25-26,28H,6-14,18-20,22H2,1-5H3,(H2,33,37)(H,34,38)(H,35,40)
• InChIKey: KGAVHHYBZMKRLO-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.79
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18054748) is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1.

What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is KGAVHHYBZMKRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N4O5/c1-6-7-8-9-10-14-20-36(30(39)26(22-27(33)37)35-31(40)41-32(3,4)5)28(24-17-15-16-23(2)21-24)29(38)34-25-18-12-11-13-19-25/h15-17,21,25-26,28H,6-14,18-20,22H2,1-5H3,(H2,33,37)(H,34,38)(H,35,40).

What are the key properties of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 572.79 g/mol, XLogP of 5.44, 15 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-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).