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

C33H42N4O6 — CID 18053836

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

tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053836) has the molecular formula C33H42N4O6 and a molecular weight of 590.72 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053836
• Molecular Formula: C33H42N4O6
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.31
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-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)Nc1ccc2ccccc2c1)c1ccc(O)c(C)c1
• InChI: InChI=1S/C33H42N4O6/c1-8-33(6,7)37(30(41)25(19-27(34)39)36-31(42)43-32(3,4)5)28(23-14-16-26(38)20(2)17-23)29(40)35-24-15-13-21-11-9-10-12-22(21)18-24/h9-18,25,28,38H,8,19H2,1-7H3,(H2,34,39)(H,35,40)(H,36,42)
• InChIKey: DAOXJJSCULEKNX-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18053836) is tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-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-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-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)Nc1ccc2ccccc2c1)c1ccc(O)c(C)c1.

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

The InChIKey is DAOXJJSCULEKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O6/c1-8-33(6,7)37(30(41)25(19-27(34)39)36-31(42)43-32(3,4)5)28(23-14-16-26(38)20(2)17-23)29(40)35-24-15-13-21-11-9-10-12-22(21)18-24/h9-18,25,28,38H,8,19H2,1-7H3,(H2,34,39)(H,35,40)(H,36,42).

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

tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 590.72 g/mol, XLogP of 5.32, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).