tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate

C31H39N3O5 — CID 18019546

About tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 18019546) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
• PubChem CID: 18019546
• Molecular Formula: C31H39N3O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.29
• IUPAC Name: tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
• SMILES: CCC(C)(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1O
• InChI: InChI=1S/C31H39N3O5/c1-8-31(6,7)34(25(35)19-32-29(38)39-30(3,4)5)26(24-15-11-12-20(2)27(24)36)28(37)33-23-17-16-21-13-9-10-14-22(21)18-23/h9-18,26,36H,8,19H2,1-7H3,(H,32,38)(H,33,37)
• InChIKey: BRUKVSBAFRMBBJ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	6.08
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-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate (CID 18019546) is tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate is CCC(C)(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?

The InChIKey is BRUKVSBAFRMBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-8-31(6,7)34(25(35)19-32-29(38)39-30(3,4)5)26(24-15-11-12-20(2)27(24)36)28(37)33-23-17-16-21-13-9-10-14-22(21)18-23/h9-18,26,36H,8,19H2,1-7H3,(H,32,38)(H,33,37).

What are the key properties of tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 533.67 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).