tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C34H51N3O5 — CID 18048754

About tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18048754) has the molecular formula C34H51N3O5 and a molecular weight of 581.80 g/mol. Its IUPAC name is tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18048754
• Molecular Formula: C34H51N3O5
• Molecular Weight: 581.80 g/mol
• Exact Mass: 581.38
• IUPAC Name: tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1C
• InChI: InChI=1S/C34H51N3O5/c1-9-10-11-12-15-22-37(32(39)29(23-24(2)3)36-33(40)42-34(5,6)7)30(28-17-14-13-16-25(28)4)31(38)35-26-18-20-27(41-8)21-19-26/h13-14,16-21,24,29-30H,9-12,15,22-23H2,1-8H3,(H,35,38)(H,36,40)
• InChIKey: TZJZDLXYLXUPHV-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.80
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
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-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18048754) is tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1C.

What is the InChIKey of tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is TZJZDLXYLXUPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O5/c1-9-10-11-12-15-22-37(32(39)29(23-24(2)3)36-33(40)42-34(5,6)7)30(28-17-14-13-16-25(28)4)31(38)35-26-18-20-27(41-8)21-19-26/h13-14,16-21,24,29-30H,9-12,15,22-23H2,1-8H3,(H,35,38)(H,36,40).

What are the key properties of tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 581.80 g/mol, XLogP of 7.42, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18048754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).