2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide

C31H40N4O4 — CID 90963534

About 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide

2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide (PubChem CID 90963534) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide
• PubChem CID: 90963534
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide
• SMILES: CC(C)(Cc1cccc(CC(=O)NCCCCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NC(N)=O)c1
• InChI: InChI=1S/C31H40N4O4/c1-31(2,34-21-28(37)25-14-15-27(36)26(19-25)35-30(32)39)20-24-13-8-12-23(17-24)18-29(38)33-16-7-6-11-22-9-4-3-5-10-22/h3-5,8-10,12-15,17,19,28,34,36-37H,6-7,11,16,18,20-21H2,1-2H3,(H,33,38)(H3,32,35,39)/t28-/m0/s1
• InChIKey: WZXHPJMWLQYYEH-NDEPHWFRSA-N
• XLogP: 4.21
• TPSA: 136.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide?

The IUPAC name of 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide (CID 90963534) is 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide.

What is the SMILES notation for 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide?

The canonical SMILES for 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide is CC(C)(Cc1cccc(CC(=O)NCCCCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NC(N)=O)c1.

What is the InChIKey of 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide?

The InChIKey is WZXHPJMWLQYYEH-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-31(2,34-21-28(37)25-14-15-27(36)26(19-25)35-30(32)39)20-24-13-8-12-23(17-24)18-29(38)33-16-7-6-11-22-9-4-3-5-10-22/h3-5,8-10,12-15,17,19,28,34,36-37H,6-7,11,16,18,20-21H2,1-2H3,(H,33,38)(H3,32,35,39)/t28-/m0/s1.

What are the key properties of 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide?

2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide has a molecular weight of 532.69 g/mol, XLogP of 4.21, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide is sourced from PubChem (CID 90963534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).