tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C30H42N4O6 — CID 18053925

About tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053925) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053925
• Molecular Formula: C30H42N4O6
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.31
• IUPAC Name: tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(O)c1
• InChI: InChI=1S/C30H42N4O6/c1-6-7-8-11-17-34(28(38)24(19-25(31)36)33-29(39)40-30(3,4)5)26(21-14-12-15-22(35)18-21)27(37)32-23-16-10-9-13-20(23)2/h9-10,12-16,18,24,26,35H,6-8,11,17,19H2,1-5H3,(H2,31,36)(H,32,37)(H,33,39)
• InChIKey: LMSVNUQPEVFKPE-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18053925) is tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(O)c1.

What is the InChIKey of tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is LMSVNUQPEVFKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O6/c1-6-7-8-11-17-34(28(38)24(19-25(31)36)33-29(39)40-30(3,4)5)26(21-14-12-15-22(35)18-21)27(37)32-23-16-10-9-13-20(23)2/h9-10,12-16,18,24,26,35H,6-8,11,17,19H2,1-5H3,(H2,31,36)(H,32,37)(H,33,39).

What are the key properties of tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 554.69 g/mol, XLogP of 4.56, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).