3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide

C29H35N3O5 — CID 87546845

About 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide

3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide (PubChem CID 87546845) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide
• PubChem CID: 87546845
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide
• SMILES: Cc1cc(CNC(=O)c2cccc(CC(C)(C)NC[C@@H](O)c3ccc(O)c(NC=O)c3)c2)cc(C)c1O
• InChI: InChI=1S/C29H35N3O5/c1-18-10-21(11-19(2)27(18)36)15-30-28(37)23-7-5-6-20(12-23)14-29(3,4)32-16-26(35)22-8-9-25(34)24(13-22)31-17-33/h5-13,17,26,32,34-36H,14-16H2,1-4H3,(H,30,37)(H,31,33)/t26-/m1/s1
• InChIKey: SRWQEBBAYNXOIN-AREMUKBSSA-N
• XLogP: 3.86
• TPSA: 130.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.86
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-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide?

The IUPAC name of 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide (CID 87546845) is 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide.

What is the SMILES notation for 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide?

The canonical SMILES for 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide is Cc1cc(CNC(=O)c2cccc(CC(C)(C)NC[C@@H](O)c3ccc(O)c(NC=O)c3)c2)cc(C)c1O.

What is the InChIKey of 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide?

The InChIKey is SRWQEBBAYNXOIN-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-18-10-21(11-19(2)27(18)36)15-30-28(37)23-7-5-6-20(12-23)14-29(3,4)32-16-26(35)22-8-9-25(34)24(13-22)31-17-33/h5-13,17,26,32,34-36H,14-16H2,1-4H3,(H,30,37)(H,31,33)/t26-/m1/s1.

What are the key properties of 3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide?

3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide has a molecular weight of 505.62 g/mol, XLogP of 3.86, 11 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-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide is sourced from PubChem (CID 87546845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).