tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate

C30H38N4O5 — CID 18061083

About tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061083) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18061083
• Molecular Formula: C30H38N4O5
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2c(C)cccc2C)N(CC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C30H38N4O5/c1-8-21-13-15-22(16-14-21)26(27(36)33-25-19(3)11-10-12-20(25)4)34(9-2)28(37)23(17-18-24(31)35)32-29(38)39-30(5,6)7/h1,10-16,23,26H,9,17-18H2,2-7H3,(H2,31,35)(H,32,38)(H,33,36)
• InChIKey: XWBSRMQEVULGQU-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	3.97
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-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18061083) is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2c(C)cccc2C)N(CC)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-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is XWBSRMQEVULGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-8-21-13-15-22(16-14-21)26(27(36)33-25-19(3)11-10-12-20(25)4)34(9-2)28(37)23(17-18-24(31)35)32-29(38)39-30(5,6)7/h1,10-16,23,26H,9,17-18H2,2-7H3,(H2,31,35)(H,32,38)(H,33,36).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 534.66 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).