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

C26H30N4O7 — CID 18049939

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

tert-butyl N-[4-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049939) has the molecular formula C26H30N4O7 and a molecular weight of 510.55 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18049939
• Molecular Formula: C26H30N4O7
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.21
• IUPAC Name: tert-butyl N-[4-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(O)c1
• InChI: InChI=1S/C26H30N4O7/c1-6-30(24(34)20(15-21(27)32)29-25(35)37-26(2,3)4)22(16-8-7-9-18(31)14-16)23(33)28-17-10-12-19(36-5)13-11-17/h1,7-14,20,22,31H,15H2,2-5H3,(H2,27,32)(H,28,33)(H,29,35)
• InChIKey: QUQBHUHGIIZMGJ-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 160.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18049939) is tert-butyl N-[4-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is C#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(O)c1.

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

The InChIKey is QUQBHUHGIIZMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O7/c1-6-30(24(34)20(15-21(27)32)29-25(35)37-26(2,3)4)22(16-8-7-9-18(31)14-16)23(33)28-17-10-12-19(36-5)13-11-17/h1,7-14,20,22,31H,15H2,2-5H3,(H2,27,32)(H,28,33)(H,29,35).

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

tert-butyl N-[4-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 510.55 g/mol, XLogP of 2.27, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).