3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide

C31H31N5O5 — CID 134144592

About 3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide

3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide (PubChem CID 134144592) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is 3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide
• PubChem CID: 134144592
• Molecular Formula: C31H31N5O5
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.23
• IUPAC Name: 3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide
• SMILES: O=C(NO)c1cccc(NCCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)c1
• InChI: InChI=1S/C31H31N5O5/c37-30(36-38)24-7-4-8-26(18-24)32-13-16-41-29-10-9-27-19-25(29)21-40-15-2-1-14-39-20-22-5-3-6-23(17-22)28-11-12-33-31(34-27)35-28/h1-12,17-19,32,38H,13-16,20-21H2,(H,36,37)(H,33,34,35)/b2-1+
• InChIKey: GZDLFMMJBNUZNI-OWOJBTEDSA-N
• XLogP: 5.10
• TPSA: 126.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide?

The IUPAC name of 3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide (CID 134144592) is 3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide.

What is the SMILES notation for 3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide?

The canonical SMILES for 3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide is O=C(NO)c1cccc(NCCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)c1.

What is the InChIKey of 3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide?

The InChIKey is GZDLFMMJBNUZNI-OWOJBTEDSA-N. The full InChI is InChI=1S/C31H31N5O5/c37-30(36-38)24-7-4-8-26(18-24)32-13-16-41-29-10-9-27-19-25(29)21-40-15-2-1-14-39-20-22-5-3-6-23(17-22)28-11-12-33-31(34-27)35-28/h1-12,17-19,32,38H,13-16,20-21H2,(H,36,37)(H,33,34,35)/b2-1+.

What are the key properties of 3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide?

3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide has a molecular weight of 553.62 g/mol, XLogP of 5.10, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]-N-hydroxybenzamide is sourced from PubChem (CID 134144592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).