tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate

C23H36N4O6 — CID 18060760

About tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18060760) has the molecular formula C23H36N4O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18060760
• Molecular Formula: C23H36N4O6
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.26
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1cccc(O)c1)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H36N4O6/c1-6-7-13-25-20(30)19(15-9-8-10-16(28)14-15)27(5)21(31)17(11-12-18(24)29)26-22(32)33-23(2,3)4/h8-10,14,17,19,28H,6-7,11-13H2,1-5H3,(H2,24,29)(H,25,30)(H,26,32)
• InChIKey: RTBMURMIIBXMCP-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	1.97
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-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18060760) is tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCNC(=O)C(c1cccc(O)c1)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is RTBMURMIIBXMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O6/c1-6-7-13-25-20(30)19(15-9-8-10-16(28)14-15)27(5)21(31)17(11-12-18(24)29)26-22(32)33-23(2,3)4/h8-10,14,17,19,28H,6-7,11-13H2,1-5H3,(H2,24,29)(H,25,30)(H,26,32).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 464.56 g/mol, XLogP of 1.97, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18060760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).