tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate

C27H45N3O5 — CID 18020514

About tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate (PubChem CID 18020514) has the molecular formula C27H45N3O5 and a molecular weight of 491.67 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
• PubChem CID: 18020514
• Molecular Formula: C27H45N3O5
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.34
• IUPAC Name: tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
• SMILES: CCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1O
• InChI: InChI=1S/C27H45N3O5/c1-8-9-10-11-12-15-18-30(22(32)19-28-25(34)35-27(5,6)7)23(24(33)29-26(2,3)4)20-16-13-14-17-21(20)31/h13-14,16-17,23,31H,8-12,15,18-19H2,1-7H3,(H,28,34)(H,29,33)
• InChIKey: AFSHGULZHODIJB-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate (CID 18020514) is tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate is CCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1O.

What is the InChIKey of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?

The InChIKey is AFSHGULZHODIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O5/c1-8-9-10-11-12-15-18-30(22(32)19-28-25(34)35-27(5,6)7)23(24(33)29-26(2,3)4)20-16-13-14-17-21(20)31/h13-14,16-17,23,31H,8-12,15,18-19H2,1-7H3,(H,28,34)(H,29,33).

What are the key properties of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate has a molecular weight of 491.67 g/mol, XLogP of 5.06, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18020514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).