tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate

C29H36N4O6 — CID 18061474

About tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061474) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18061474
• Molecular Formula: C29H36N4O6
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.26
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(C)c1C
• InChI: InChI=1S/C29H36N4O6/c1-8-33(27(36)23(16-17-24(30)34)32-28(37)39-29(4,5)6)25(22-11-9-10-18(2)19(22)3)26(35)31-20-12-14-21(38-7)15-13-20/h1,9-15,23,25H,16-17H2,2-7H3,(H2,30,34)(H,31,35)(H,32,37)
• InChIKey: XHWFSSVEKJLWKG-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18061474) is tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate is C#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(C)c1C.

What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is XHWFSSVEKJLWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-8-33(27(36)23(16-17-24(30)34)32-28(37)39-29(4,5)6)25(22-11-9-10-18(2)19(22)3)26(35)31-20-12-14-21(38-7)15-13-20/h1,9-15,23,25H,16-17H2,2-7H3,(H2,30,34)(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 536.63 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).