tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C30H43N3O5 — CID 18047100

About tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18047100) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18047100
• Molecular Formula: C30H43N3O5
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.32
• IUPAC Name: tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(O)cc1
• InChI: InChI=1S/C30H43N3O5/c1-8-9-18-33(28(36)25(19-20(2)3)32-29(37)38-30(5,6)7)26(22-14-16-23(34)17-15-22)27(35)31-24-13-11-10-12-21(24)4/h10-17,20,25-26,34H,8-9,18-19H2,1-7H3,(H,31,35)(H,32,37)
• InChIKey: CDIWINWTLMBMBM-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18047100) is tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(O)cc1.

What is the InChIKey of tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is CDIWINWTLMBMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-8-9-18-33(28(36)25(19-20(2)3)32-29(37)38-30(5,6)7)26(22-14-16-23(34)17-15-22)27(35)31-24-13-11-10-12-21(24)4/h10-17,20,25-26,34H,8-9,18-19H2,1-7H3,(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 525.69 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18047100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).