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

C28H44N4O6 — CID 18063717

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

tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063717) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063717
• Molecular Formula: C28H44N4O6
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.33
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1cccc(C)c1O)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CC1C
• InChI: InChI=1S/C28H44N4O6/c1-7-8-9-15-30-25(35)23(19-12-10-11-17(2)24(19)34)32(21-16-18(21)3)26(36)20(13-14-22(29)33)31-27(37)38-28(4,5)6/h10-12,18,20-21,23,34H,7-9,13-16H2,1-6H3,(H2,29,33)(H,30,35)(H,31,37)
• InChIKey: ABRJQAOZLDGLOO-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
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-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18063717) is tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-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-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1cccc(C)c1O)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CC1C.

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

The InChIKey is ABRJQAOZLDGLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O6/c1-7-8-9-15-30-25(35)23(19-12-10-11-17(2)24(19)34)32(21-16-18(21)3)26(36)20(13-14-22(29)33)31-27(37)38-28(4,5)6/h10-12,18,20-21,23,34H,7-9,13-16H2,1-6H3,(H2,29,33)(H,30,35)(H,31,37).

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

tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 532.68 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-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).