2-[3-[(2R)-2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-hydroxynaphthalen-1-yl)methyl]acetamide

C31H33N3O5 — CID 87548027

About 2-[3-[(2R)-2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-hydroxynaphthalen-1-yl)methyl]acetamide

2-[3-[(2R)-2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-hydroxynaphthalen-1-yl)methyl]acetamide (PubChem CID 87548027) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-hydroxynaphthalen-1-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(2R)-2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-hydroxynaphthalen-1-yl)methyl]acetamide
• PubChem CID: 87548027
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: 2-[3-[(2R)-2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-hydroxynaphthalen-1-yl)methyl]acetamide
• SMILES: C[C@H](Cc1cccc(CC(=O)NCc2c(O)ccc3ccccc23)c1)NC[C@@H](O)c1ccc(O)c(NC=O)c1
• InChI: InChI=1S/C31H33N3O5/c1-20(32-18-30(38)24-10-12-29(37)27(16-24)34-19-35)13-21-5-4-6-22(14-21)15-31(39)33-17-26-25-8-3-2-7-23(25)9-11-28(26)36/h2-12,14,16,19-20,30,32,36-38H,13,15,17-18H2,1H3,(H,33,39)(H,34,35)/t20-,30-/m1/s1
• InChIKey: LXPZNYMPUBXKTB-PRAQEBQASA-N
• XLogP: 3.93
• TPSA: 130.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-hydroxynaphthalen-1-yl)methyl]acetamide?

The IUPAC name of 2-[3-[(2R)-2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-hydroxynaphthalen-1-yl)methyl]acetamide (CID 87548027) is 2-[3-[(2R)-2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-hydroxynaphthalen-1-yl)methyl]acetamide.

What is the SMILES notation for 2-[3-[(2R)-2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-hydroxynaphthalen-1-yl)methyl]acetamide?

The canonical SMILES for 2-[3-[(2R)-2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-hydroxynaphthalen-1-yl)methyl]acetamide is C[C@H](Cc1cccc(CC(=O)NCc2c(O)ccc3ccccc23)c1)NC[C@@H](O)c1ccc(O)c(NC=O)c1.

What is the InChIKey of 2-[3-[(2R)-2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-hydroxynaphthalen-1-yl)methyl]acetamide?

The InChIKey is LXPZNYMPUBXKTB-PRAQEBQASA-N. The full InChI is InChI=1S/C31H33N3O5/c1-20(32-18-30(38)24-10-12-29(37)27(16-24)34-19-35)13-21-5-4-6-22(14-21)15-31(39)33-17-26-25-8-3-2-7-23(25)9-11-28(26)36/h2-12,14,16,19-20,30,32,36-38H,13,15,17-18H2,1H3,(H,33,39)(H,34,35)/t20-,30-/m1/s1.

What are the key properties of 2-[3-[(2R)-2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-hydroxynaphthalen-1-yl)methyl]acetamide?

2-[3-[(2R)-2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-hydroxynaphthalen-1-yl)methyl]acetamide has a molecular weight of 527.62 g/mol, XLogP of 3.93, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R)-2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-hydroxynaphthalen-1-yl)methyl]acetamide is sourced from PubChem (CID 87548027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).