tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate

C30H43N3O6 — CID 18037050

About tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18037050) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18037050
• Molecular Formula: C30H43N3O6
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.32
• IUPAC Name: tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1ccccc1NC(=O)C(c1ccccc1O)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C30H43N3O6/c1-19(2)16-17-21(4)33(28(37)24(18-34)32-29(38)39-30(5,6)7)26(22-13-9-11-15-25(22)35)27(36)31-23-14-10-8-12-20(23)3/h8-15,19,21,24,26,34-35H,16-18H2,1-7H3,(H,31,36)(H,32,38)
• InChIKey: ZITVYXMJAHLNBF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate (CID 18037050) is tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1ccccc1O)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is ZITVYXMJAHLNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O6/c1-19(2)16-17-21(4)33(28(37)24(18-34)32-29(38)39-30(5,6)7)26(22-13-9-11-15-25(22)35)27(36)31-23-14-10-8-12-20(23)3/h8-15,19,21,24,26,34-35H,16-18H2,1-7H3,(H,31,36)(H,32,38).

What are the key properties of tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 541.69 g/mol, XLogP of 4.92, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).