tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H47N3O5 — CID 18041486

About tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18041486) has the molecular formula C28H47N3O5 and a molecular weight of 505.70 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18041486
• Molecular Formula: C28H47N3O5
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.35
• IUPAC Name: tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(C)CCC)c1cccc(C)c1O
• InChI: InChI=1S/C28H47N3O5/c1-10-12-17-31(26(34)22(18(3)4)30-27(35)36-28(7,8)9)23(25(33)29-20(6)14-11-2)21-16-13-15-19(5)24(21)32/h13,15-16,18,20,22-23,32H,10-12,14,17H2,1-9H3,(H,29,33)(H,30,35)
• InChIKey: RZJUSVYCIDLONF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.70
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18041486) is tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(C)CCC)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RZJUSVYCIDLONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O5/c1-10-12-17-31(26(34)22(18(3)4)30-27(35)36-28(7,8)9)23(25(33)29-20(6)14-11-2)21-16-13-15-19(5)24(21)32/h13,15-16,18,20,22-23,32H,10-12,14,17H2,1-9H3,(H,29,33)(H,30,35).

What are the key properties of tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 505.70 g/mol, XLogP of 5.22, 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-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18041486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).