tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate

C32H46N4O6 — CID 18065834

About tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065834) has the molecular formula C32H46N4O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065834
• Molecular Formula: C32H46N4O6
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.34
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1O
• InChI: InChI=1S/C32H46N4O6/c1-5-6-7-8-14-21-36(30(40)25(19-20-27(33)38)35-31(41)42-32(2,3)4)28(24-17-12-13-18-26(24)37)29(39)34-22-23-15-10-9-11-16-23/h9-13,15-18,25,28,37H,5-8,14,19-22H2,1-4H3,(H2,33,38)(H,34,39)(H,35,41)
• InChIKey: LTIVRJBKSSNFJN-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18065834) is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1O.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is LTIVRJBKSSNFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O6/c1-5-6-7-8-14-21-36(30(40)25(19-20-27(33)38)35-31(41)42-32(2,3)4)28(24-17-12-13-18-26(24)37)29(39)34-22-23-15-10-9-11-16-23/h9-13,15-18,25,28,37H,5-8,14,19-22H2,1-4H3,(H2,33,38)(H,34,39)(H,35,41).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 582.74 g/mol, XLogP of 4.71, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).