tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C29H35N3O5 — CID 18037981

About tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18037981) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18037981
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)cc1
• InChI: InChI=1S/C29H35N3O5/c1-18(2)24(31-28(36)37-29(3,4)5)27(35)32(6)25(20-12-15-23(33)16-13-20)26(34)30-22-14-11-19-9-7-8-10-21(19)17-22/h7-18,24-25,33H,1-6H3,(H,30,34)(H,31,36)
• InChIKey: LFRPQQXIARRXIW-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18037981) is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)cc1.

What is the InChIKey of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LFRPQQXIARRXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-18(2)24(31-28(36)37-29(3,4)5)27(35)32(6)25(20-12-15-23(33)16-13-20)26(34)30-22-14-11-19-9-7-8-10-21(19)17-22/h7-18,24-25,33H,1-6H3,(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 505.62 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18037981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).