tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate

C26H38N4O6 — CID 18062499

About tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062499) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18062499
• Molecular Formula: C26H38N4O6
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.28
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NC(C)(C)C)N(CCO)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C26H38N4O6/c1-8-17-9-11-18(12-10-17)21(22(33)29-25(2,3)4)30(15-16-31)23(34)19(13-14-20(27)32)28-24(35)36-26(5,6)7/h1,9-12,19,21,31H,13-16H2,2-7H3,(H2,27,32)(H,28,35)(H,29,33)
• InChIKey: PIZRZIUIVWRZRZ-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18062499) is tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC(C)(C)C)N(CCO)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is PIZRZIUIVWRZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O6/c1-8-17-9-11-18(12-10-17)21(22(33)29-25(2,3)4)30(15-16-31)23(34)19(13-14-20(27)32)28-24(35)36-26(5,6)7/h1,9-12,19,21,31H,13-16H2,2-7H3,(H2,27,32)(H,28,35)(H,29,33).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 502.61 g/mol, XLogP of 1.60, 10 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-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).