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

C30H41ClN4O5 — CID 18053147

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

tert-butyl N-[4-amino-1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053147) has the molecular formula C30H41ClN4O5 and a molecular weight of 573.13 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053147
• Molecular Formula: C30H41ClN4O5
• Molecular Weight: 573.13 g/mol
• Exact Mass: 572.28
• IUPAC Name: tert-butyl N-[4-amino-1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CC)cc1
• InChI: InChI=1S/C30H41ClN4O5/c1-8-19(4)35(28(38)23(17-24(32)36)33-29(39)40-30(5,6)7)26(21-15-13-20(9-2)14-16-21)27(37)34-25-18(3)11-10-12-22(25)31/h10-16,19,23,26H,8-9,17H2,1-7H3,(H2,32,36)(H,33,39)(H,34,37)
• InChIKey: URPVLJWZIROMMS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.13
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-amino-1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18053147) is tert-butyl N-[4-amino-1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CC)cc1.

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

The InChIKey is URPVLJWZIROMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN4O5/c1-8-19(4)35(28(38)23(17-24(32)36)33-29(39)40-30(5,6)7)26(21-15-13-20(9-2)14-16-21)27(37)34-25-18(3)11-10-12-22(25)31/h10-16,19,23,26H,8-9,17H2,1-7H3,(H2,32,36)(H,33,39)(H,34,37).

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

tert-butyl N-[4-amino-1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 573.13 g/mol, XLogP of 5.29, 11 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-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).