tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C26H38N4O6 — CID 18061436

About tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061436) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18061436
• Molecular Formula: C26H38N4O6
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.28
• IUPAC Name: tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1cccc(C)c1O
• InChI: InChI=1S/C26H38N4O6/c1-8-11-17(4)28-23(33)21(18-13-10-12-16(3)22(18)32)30(9-2)24(34)19(14-15-20(27)31)29-25(35)36-26(5,6)7/h2,10,12-13,17,19,21,32H,8,11,14-15H2,1,3-7H3,(H2,27,31)(H,28,33)(H,29,35)
• InChIKey: WKWPDAVDQLRLEP-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18061436) is tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is C#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is WKWPDAVDQLRLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O6/c1-8-11-17(4)28-23(33)21(18-13-10-12-16(3)22(18)32)30(9-2)24(34)19(14-15-20(27)31)29-25(35)36-26(5,6)7/h2,10,12-13,17,19,21,32H,8,11,14-15H2,1,3-7H3,(H2,27,31)(H,28,33)(H,29,35).

What are the key properties of tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 502.61 g/mol, XLogP of 2.62, 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-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).