tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate

C29H40N4O6 — CID 18052889

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

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052889) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18052889
• Molecular Formula: C29H40N4O6
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.29
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1O
• InChI: InChI=1S/C29H40N4O6/c1-6-7-16-33(27(37)22(17-23(30)34)32-28(38)39-29(3,4)5)24(21-15-11-12-19(2)25(21)35)26(36)31-18-20-13-9-8-10-14-20/h8-15,22,24,35H,6-7,16-18H2,1-5H3,(H2,30,34)(H,31,36)(H,32,38)
• InChIKey: KYNJFNIQNFEBJS-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18052889) is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1O.

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

The InChIKey is KYNJFNIQNFEBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-6-7-16-33(27(37)22(17-23(30)34)32-28(38)39-29(3,4)5)24(21-15-11-12-19(2)25(21)35)26(36)31-18-20-13-9-8-10-14-20/h8-15,22,24,35H,6-7,16-18H2,1-5H3,(H2,30,34)(H,31,36)(H,32,38).

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

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 540.66 g/mol, XLogP of 3.46, 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-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).