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

C29H31ClN4O5 — CID 18061367

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

tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061367) has the molecular formula C29H31ClN4O5 and a molecular weight of 551.04 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18061367
• Molecular Formula: C29H31ClN4O5
• Molecular Weight: 551.04 g/mol
• Exact Mass: 550.20
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C#C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C29H31ClN4O5/c1-7-19-12-14-20(15-13-19)25(26(36)33-24-18(3)10-9-11-21(24)30)34(8-2)27(37)22(16-17-23(31)35)32-28(38)39-29(4,5)6/h1-2,9-15,22,25H,16-17H2,3-6H3,(H2,31,35)(H,32,38)(H,33,36)
• InChIKey: OXYBGLRKEBPLQS-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.04
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18061367) is tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C#C)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-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is OXYBGLRKEBPLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O5/c1-7-19-12-14-20(15-13-19)25(26(36)33-24-18(3)10-9-11-21(24)30)34(8-2)27(37)22(16-17-23(31)35)32-28(38)39-29(4,5)6/h1-2,9-15,22,25H,16-17H2,3-6H3,(H2,31,35)(H,32,38)(H,33,36).

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

tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 551.04 g/mol, XLogP of 3.89, 9 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-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).