tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C30H51N3O5 — CID 18048324

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18048324) has the molecular formula C30H51N3O5 and a molecular weight of 533.75 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18048324
• Molecular Formula: C30H51N3O5
• Molecular Weight: 533.75 g/mol
• Exact Mass: 533.38
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1O
• InChI: InChI=1S/C30H51N3O5/c1-11-12-13-14-18-33(27(36)23(19-20(2)3)31-28(37)38-30(8,9)10)24(26(35)32-29(5,6)7)22-17-15-16-21(4)25(22)34/h15-17,20,23-24,34H,11-14,18-19H2,1-10H3,(H,31,37)(H,32,35)
• InChIKey: HECKPBUVWZZQOB-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.75
LogP ≤ 5	6.00
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-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18048324) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is HECKPBUVWZZQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O5/c1-11-12-13-14-18-33(27(36)23(19-20(2)3)31-28(37)38-30(8,9)10)24(26(35)32-29(5,6)7)22-17-15-16-21(4)25(22)34/h15-17,20,23-24,34H,11-14,18-19H2,1-10H3,(H,31,37)(H,32,35).

What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 533.75 g/mol, XLogP of 6.00, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18048324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).