2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide

C29H35N3O6S — CID 87547879

About 2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide

2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide (PubChem CID 87547879) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide
• PubChem CID: 87547879
• Molecular Formula: C29H35N3O6S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide
• SMILES: CC(C)(Cc1cccc(CC(=O)NCc2ccc(S(C)(=O)=O)cc2)c1)NC[C@@H](O)c1ccc(O)c(NC=O)c1
• InChI: InChI=1S/C29H35N3O6S/c1-29(2,32-18-27(35)23-9-12-26(34)25(15-23)31-19-33)16-22-6-4-5-21(13-22)14-28(36)30-17-20-7-10-24(11-8-20)39(3,37)38/h4-13,15,19,27,32,34-35H,14,16-18H2,1-3H3,(H,30,36)(H,31,33)/t27-/m1/s1
• InChIKey: HDPKMDHLVIFJPM-HHHXNRCGSA-N
• XLogP: 2.87
• TPSA: 144.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide?

The IUPAC name of 2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide (CID 87547879) is 2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide?

The canonical SMILES for 2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide is CC(C)(Cc1cccc(CC(=O)NCc2ccc(S(C)(=O)=O)cc2)c1)NC[C@@H](O)c1ccc(O)c(NC=O)c1.

What is the InChIKey of 2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide?

The InChIKey is HDPKMDHLVIFJPM-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-29(2,32-18-27(35)23-9-12-26(34)25(15-23)31-19-33)16-22-6-4-5-21(13-22)14-28(36)30-17-20-7-10-24(11-8-20)39(3,37)38/h4-13,15,19,27,32,34-35H,14,16-18H2,1-3H3,(H,30,36)(H,31,33)/t27-/m1/s1.

What are the key properties of 2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide?

2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide has a molecular weight of 553.68 g/mol, XLogP of 2.87, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 87547879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).