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

C32H40N4O6 — CID 18053641

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

tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053641) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053641
• Molecular Formula: C32H40N4O6
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.29
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-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)c1cccc(O)c1
• InChI: InChI=1S/C32H40N4O6/c1-7-32(5,6)36(29(40)25(19-26(33)38)35-30(41)42-31(2,3)4)27(22-13-10-14-24(37)18-22)28(39)34-23-16-15-20-11-8-9-12-21(20)17-23/h8-18,25,27,37H,7,19H2,1-6H3,(H2,33,38)(H,34,39)(H,35,41)
• InChIKey: ZQZVMQCUGALMJG-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	5.01
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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18053641) is tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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)c1cccc(O)c1.

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

The InChIKey is ZQZVMQCUGALMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O6/c1-7-32(5,6)36(29(40)25(19-26(33)38)35-30(41)42-31(2,3)4)27(22-13-10-14-24(37)18-22)28(39)34-23-16-15-20-11-8-9-12-21(20)17-23/h8-18,25,27,37H,7,19H2,1-6H3,(H2,33,38)(H,34,39)(H,35,41).

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

tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 576.69 g/mol, XLogP of 5.01, 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-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).