N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide

C25H30N4O3 — CID 87920057

About N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide

N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide (PubChem CID 87920057) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide
• PubChem CID: 87920057
• Molecular Formula: C25H30N4O3
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.23
• IUPAC Name: N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide
• SMILES: N[C@@H](CNc1ccc(CCN[C@H](O)Cc2ccc(O)c(NC=O)c2)cc1)c1ccccc1
• InChI: InChI=1S/C25H30N4O3/c26-22(20-4-2-1-3-5-20)16-28-21-9-6-18(7-10-21)12-13-27-25(32)15-19-8-11-24(31)23(14-19)29-17-30/h1-11,14,17,22,25,27-28,31-32H,12-13,15-16,26H2,(H,29,30)/t22-,25+/m0/s1
• InChIKey: GMJOXFISRCRXLJ-WIOPSUGQSA-N
• XLogP: 2.77
• TPSA: 119.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	2.77
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide?

The IUPAC name of N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide (CID 87920057) is N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide.

What is the SMILES notation for N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide?

The canonical SMILES for N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide is N[C@@H](CNc1ccc(CCN[C@H](O)Cc2ccc(O)c(NC=O)c2)cc1)c1ccccc1.

What is the InChIKey of N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide?

The InChIKey is GMJOXFISRCRXLJ-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H30N4O3/c26-22(20-4-2-1-3-5-20)16-28-21-9-6-18(7-10-21)12-13-27-25(32)15-19-8-11-24(31)23(14-19)29-17-30/h1-11,14,17,22,25,27-28,31-32H,12-13,15-16,26H2,(H,29,30)/t22-,25+/m0/s1.

What are the key properties of N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide?

N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide has a molecular weight of 434.54 g/mol, XLogP of 2.77, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide is sourced from PubChem (CID 87920057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).