tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate

C30H42N4O5 — CID 18053610

About tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053610) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053610
• Molecular Formula: C30H42N4O5
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.32
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCC(C)(C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1
• InChI: InChI=1S/C30H42N4O5/c1-9-30(7,8)34(27(37)23(18-24(31)35)33-28(38)39-29(4,5)6)25(21-15-12-13-19(2)17-21)26(36)32-22-16-11-10-14-20(22)3/h10-17,23,25H,9,18H2,1-8H3,(H2,31,35)(H,32,36)(H,33,38)
• InChIKey: JNOMCJLMVVOSLY-UHFFFAOYSA-N
• XLogP: 4.77
• 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	538.69
LogP ≤ 5	4.77
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-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18053610) is tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1.

What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is JNOMCJLMVVOSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-9-30(7,8)34(27(37)23(18-24(31)35)33-28(38)39-29(4,5)6)25(21-15-12-13-19(2)17-21)26(36)32-22-16-11-10-14-20(22)3/h10-17,23,25H,9,18H2,1-8H3,(H2,31,35)(H,32,36)(H,33,38).

What are the key properties of tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 538.69 g/mol, XLogP of 4.77, 10 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-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).