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

C26H42N4O6 — CID 18053635

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

tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053635) has the molecular formula C26H42N4O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053635
• Molecular Formula: C26H42N4O6
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.31
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1cccc(O)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C26H42N4O6/c1-8-10-14-28-22(33)21(17-12-11-13-18(31)15-17)30(26(6,7)9-2)23(34)19(16-20(27)32)29-24(35)36-25(3,4)5/h11-13,15,19,21,31H,8-10,14,16H2,1-7H3,(H2,27,32)(H,28,33)(H,29,35)
• InChIKey: VEJIHHILOMNKOQ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	3.14
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-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18053635) is tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate.

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

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

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

The InChIKey is VEJIHHILOMNKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O6/c1-8-10-14-28-22(33)21(17-12-11-13-18(31)15-17)30(26(6,7)9-2)23(34)19(16-20(27)32)29-24(35)36-25(3,4)5/h11-13,15,19,21,31H,8-10,14,16H2,1-7H3,(H2,27,32)(H,28,33)(H,29,35).

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

tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 506.64 g/mol, XLogP of 3.14, 12 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-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).