3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide

C30H37N3O5 — CID 87547811

About 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide

3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide (PubChem CID 87547811) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide
• PubChem CID: 87547811
• Molecular Formula: C30H37N3O5
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.27
• IUPAC Name: 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide
• SMILES: Cc1c(O)ccc(CCNC(=O)c2cccc(CC(C)(C)NC[C@@H](O)c3ccc(O)c(NC=O)c3)c2)c1C
• InChI: InChI=1S/C30H37N3O5/c1-19-20(2)26(35)10-8-22(19)12-13-31-29(38)24-7-5-6-21(14-24)16-30(3,4)33-17-28(37)23-9-11-27(36)25(15-23)32-18-34/h5-11,14-15,18,28,33,35-37H,12-13,16-17H2,1-4H3,(H,31,38)(H,32,34)/t28-/m1/s1
• InChIKey: QUPSDAZPIGGGGD-MUUNZHRXSA-N
• XLogP: 3.90
• TPSA: 130.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide?

The IUPAC name of 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide (CID 87547811) is 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide.

What is the SMILES notation for 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide?

The canonical SMILES for 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide is Cc1c(O)ccc(CCNC(=O)c2cccc(CC(C)(C)NC[C@@H](O)c3ccc(O)c(NC=O)c3)c2)c1C.

What is the InChIKey of 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide?

The InChIKey is QUPSDAZPIGGGGD-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-19-20(2)26(35)10-8-22(19)12-13-31-29(38)24-7-5-6-21(14-24)16-30(3,4)33-17-28(37)23-9-11-27(36)25(15-23)32-18-34/h5-11,14-15,18,28,33,35-37H,12-13,16-17H2,1-4H3,(H,31,38)(H,32,34)/t28-/m1/s1.

What are the key properties of 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide?

3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide has a molecular weight of 519.64 g/mol, XLogP of 3.90, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-hydroxy-2,3-dimethylphenyl)ethyl]benzamide is sourced from PubChem (CID 87547811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).