tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate

C29H36N4O5 — CID 18051405

About tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051405) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18051405
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1ccccc1C)N(CCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H36N4O5/c1-7-17-33(27(36)23(18-24(30)34)32-28(37)38-29(4,5)6)25(21-15-11-10-14-20(21)8-2)26(35)31-22-16-12-9-13-19(22)3/h2,9-16,23,25H,7,17-18H2,1,3-6H3,(H2,30,34)(H,31,35)(H,32,37)
• InChIKey: GTVHQALJGMBZBW-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18051405) is tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1ccccc1C)N(CCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is GTVHQALJGMBZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-7-17-33(27(36)23(18-24(30)34)32-28(37)38-29(4,5)6)25(21-15-11-10-14-20(21)8-2)26(35)31-22-16-12-9-13-19(22)3/h2,9-16,23,25H,7,17-18H2,1,3-6H3,(H2,30,34)(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 520.63 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).