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

C32H41N3O4 — CID 18019696

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

tert-butyl N-[2-[hexyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18019696) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is tert-butyl N-[2-[hexyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[hexyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18019696
• Molecular Formula: C32H41N3O4
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.31
• IUPAC Name: tert-butyl N-[2-[hexyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: CCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1
• InChI: InChI=1S/C32H41N3O4/c1-6-7-8-11-19-35(28(36)22-33-31(38)39-32(3,4)5)29(26-16-12-13-23(2)20-26)30(37)34-27-18-17-24-14-9-10-15-25(24)21-27/h9-10,12-18,20-21,29H,6-8,11,19,22H2,1-5H3,(H,33,38)(H,34,37)
• InChIKey: KRDSNIDDFHJUNW-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-[hexyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[hexyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18019696) is tert-butyl N-[2-[hexyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[hexyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is CCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1.

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

The InChIKey is KRDSNIDDFHJUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-6-7-8-11-19-35(28(36)22-33-31(38)39-32(3,4)5)29(26-16-12-13-23(2)20-26)30(37)34-27-18-17-24-14-9-10-15-25(24)21-27/h9-10,12-18,20-21,29H,6-8,11,19,22H2,1-5H3,(H,33,38)(H,34,37).

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

tert-butyl N-[2-[hexyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 531.70 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[hexyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).