tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C34H51N3O6 — CID 18048904

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

tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18048904) has the molecular formula C34H51N3O6 and a molecular weight of 597.80 g/mol. Its IUPAC name is tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18048904
• Molecular Formula: C34H51N3O6
• Molecular Weight: 597.80 g/mol
• Exact Mass: 597.38
• IUPAC Name: tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-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)c1cccc(C)c1O
• InChI: InChI=1S/C34H51N3O6/c1-9-10-11-12-13-21-37(32(40)28(22-23(2)3)36-33(41)43-34(5,6)7)29(27-16-14-15-24(4)30(27)38)31(39)35-25-17-19-26(42-8)20-18-25/h14-20,23,28-29,38H,9-13,21-22H2,1-8H3,(H,35,39)(H,36,41)
• InChIKey: WDMYALVUNKDIGC-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.80
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18048904) is tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-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)c1cccc(C)c1O.

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

The InChIKey is WDMYALVUNKDIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O6/c1-9-10-11-12-13-21-37(32(40)28(22-23(2)3)36-33(41)43-34(5,6)7)29(27-16-14-15-24(4)30(27)38)31(39)35-25-17-19-26(42-8)20-18-25/h14-20,23,28-29,38H,9-13,21-22H2,1-8H3,(H,35,39)(H,36,41).

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

tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 597.80 g/mol, XLogP of 7.13, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18048904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).