tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate

C31H43ClN4O5 — CID 18053432

About tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053432) has the molecular formula C31H43ClN4O5 and a molecular weight of 587.16 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053432
• Molecular Formula: C31H43ClN4O5
• Molecular Weight: 587.16 g/mol
• Exact Mass: 586.29
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(CC)cc1
• InChI: InChI=1S/C31H43ClN4O5/c1-7-9-10-18-36(29(39)24(19-25(33)37)34-30(40)41-31(4,5)6)27(22-16-14-21(8-2)15-17-22)28(38)35-26-20(3)12-11-13-23(26)32/h11-17,24,27H,7-10,18-19H2,1-6H3,(H2,33,37)(H,34,40)(H,35,38)
• InChIKey: LOGVYOHTQAODGT-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.16
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18053432) is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(CC)cc1.

What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is LOGVYOHTQAODGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN4O5/c1-7-9-10-18-36(29(39)24(19-25(33)37)34-30(40)41-31(4,5)6)27(22-16-14-21(8-2)15-17-22)28(38)35-26-20(3)12-11-13-23(26)32/h11-17,24,27H,7-10,18-19H2,1-6H3,(H2,33,37)(H,34,40)(H,35,38).

What are the key properties of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 587.16 g/mol, XLogP of 5.68, 13 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-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).