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

C25H36N4O5 — CID 91241694

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

2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-methoxypropyl)acetamide (PubChem CID 91241694) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 91241694
• Molecular Formula: C25H36N4O5
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.27
• IUPAC Name: 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc(O)c(NC(N)=O)c2)c1
• InChI: InChI=1S/C25H36N4O5/c1-25(2,28-16-22(31)19-8-9-21(30)20(14-19)29-24(26)33)15-18-7-4-6-17(12-18)13-23(32)27-10-5-11-34-3/h4,6-9,12,14,22,28,30-31H,5,10-11,13,15-16H2,1-3H3,(H,27,32)(H3,26,29,33)/t22-/m0/s1
• InChIKey: IREXLQHHPCEJQA-QFIPXVFZSA-N
• XLogP: 2.22
• TPSA: 145.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-methoxypropyl)acetamide (CID 91241694) is 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-methoxypropyl)acetamide.

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

The canonical SMILES for 2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc(O)c(NC(N)=O)c2)c1.

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

The InChIKey is IREXLQHHPCEJQA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-25(2,28-16-22(31)19-8-9-21(30)20(14-19)29-24(26)33)15-18-7-4-6-17(12-18)13-23(32)27-10-5-11-34-3/h4,6-9,12,14,22,28,30-31H,5,10-11,13,15-16H2,1-3H3,(H,27,32)(H3,26,29,33)/t22-/m0/s1.

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

2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 472.59 g/mol, XLogP of 2.22, 13 rotatable bonds, 6 hydrogen bond donors, and 6 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-(3-methoxypropyl)acetamide is sourced from PubChem (CID 91241694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).