tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate

C34H43N3O6 — CID 18210787

About tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18210787) has the molecular formula C34H43N3O6 and a molecular weight of 589.73 g/mol. Its IUPAC name is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18210787
• Molecular Formula: C34H43N3O6
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.32
• IUPAC Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1O
• InChI: InChI=1S/C34H43N3O6/c1-6-7-12-21-37(30(26-14-9-11-16-29(26)39)31(40)35-27-15-10-8-13-23(27)2)32(41)28(36-33(42)43-34(3,4)5)22-24-17-19-25(38)20-18-24/h8-11,13-20,28,30,38-39H,6-7,12,21-22H2,1-5H3,(H,35,40)(H,36,42)
• InChIKey: DKUUKUMIWBPODU-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate (CID 18210787) is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate is CCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1O.

What is the InChIKey of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is DKUUKUMIWBPODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O6/c1-6-7-12-21-37(30(26-14-9-11-16-29(26)39)31(40)35-27-15-10-8-13-23(27)2)32(41)28(36-33(42)43-34(3,4)5)22-24-17-19-25(38)20-18-24/h8-11,13-20,28,30,38-39H,6-7,12,21-22H2,1-5H3,(H,35,40)(H,36,42).

What are the key properties of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 589.73 g/mol, XLogP of 6.24, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18210787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).