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

C32H55N3O5 — CID 18026470

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

tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18026470) has the molecular formula C32H55N3O5 and a molecular weight of 561.81 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18026470
• Molecular Formula: C32H55N3O5
• Molecular Weight: 561.81 g/mol
• Exact Mass: 561.41
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCCCC)c1ccc(O)c(C)c1
• InChI: InChI=1S/C32H55N3O5/c1-9-12-14-15-16-17-21-35(30(38)27(23(4)11-3)34-31(39)40-32(6,7)8)28(29(37)33-20-13-10-2)25-18-19-26(36)24(5)22-25/h18-19,22-23,27-28,36H,9-17,20-21H2,1-8H3,(H,33,37)(H,34,39)
• InChIKey: YNYHCOIVTFEXQS-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.81
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18026470) is tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCCCC)c1ccc(O)c(C)c1.

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

The InChIKey is YNYHCOIVTFEXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N3O5/c1-9-12-14-15-16-17-21-35(30(38)27(23(4)11-3)34-31(39)40-32(6,7)8)28(29(37)33-20-13-10-2)25-18-19-26(36)24(5)22-25/h18-19,22-23,27-28,36H,9-17,20-21H2,1-8H3,(H,33,37)(H,34,39).

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

tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 561.81 g/mol, XLogP of 6.79, 17 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-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18026470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).