N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

C40H51N3O5 — CID 87628187

About N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (PubChem CID 87628187) has the molecular formula C40H51N3O5 and a molecular weight of 653.86 g/mol. Its IUPAC name is N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
• PubChem CID: 87628187
• Molecular Formula: C40H51N3O5
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.38
• IUPAC Name: N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
• SMILES: CC[C@H](c1cccc(N(C(C)C)C(C)C)c1)c1cc(CCOc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)ccc1O
• InChI: InChI=1S/C40H51N3O5/c1-6-35(31-8-7-9-33(23-31)43(27(2)3)28(4)5)36-22-30(12-16-38(36)45)19-21-48-34-14-10-29(11-15-34)18-20-41-25-40(47)32-13-17-39(46)37(24-32)42-26-44/h7-17,22-24,26-28,35,40-41,45-47H,6,18-21,25H2,1-5H3,(H,42,44)/t35-,40+/m1/s1
• InChIKey: JYVGKVLVSVIMKJ-VQOCUYOESA-N
• XLogP: 7.32
• TPSA: 114.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The IUPAC name of N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (CID 87628187) is N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

What is the SMILES notation for N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The canonical SMILES for N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is CC[C@H](c1cccc(N(C(C)C)C(C)C)c1)c1cc(CCOc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)ccc1O.

What is the InChIKey of N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The InChIKey is JYVGKVLVSVIMKJ-VQOCUYOESA-N. The full InChI is InChI=1S/C40H51N3O5/c1-6-35(31-8-7-9-33(23-31)43(27(2)3)28(4)5)36-22-30(12-16-38(36)45)19-21-48-34-14-10-29(11-15-34)18-20-41-25-40(47)32-13-17-39(46)37(24-32)42-26-44/h7-17,22-24,26-28,35,40-41,45-47H,6,18-21,25H2,1-5H3,(H,42,44)/t35-,40+/m1/s1.

What are the key properties of N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide has a molecular weight of 653.86 g/mol, XLogP of 7.32, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is sourced from PubChem (CID 87628187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).