tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate

C27H44N4O6 — CID 18064853

About tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064853) has the molecular formula C27H44N4O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18064853
• Molecular Formula: C27H44N4O6
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.33
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(C)c1O
• InChI: InChI=1S/C27H44N4O6/c1-8-9-10-16-31(22(24(34)29-17(2)3)19-13-11-12-18(4)23(19)33)25(35)20(14-15-21(28)32)30-26(36)37-27(5,6)7/h11-13,17,20,22,33H,8-10,14-16H2,1-7H3,(H2,28,32)(H,29,34)(H,30,36)
• InChIKey: JFWCDLHPMFBHAK-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	3.44
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-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18064853) is tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is JFWCDLHPMFBHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O6/c1-8-9-10-16-31(22(24(34)29-17(2)3)19-13-11-12-18(4)23(19)33)25(35)20(14-15-21(28)32)30-26(36)37-27(5,6)7/h11-13,17,20,22,33H,8-10,14-16H2,1-7H3,(H2,28,32)(H,29,34)(H,30,36).

What are the key properties of tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 520.67 g/mol, XLogP of 3.44, 13 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-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).