5-[[(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]pentanoic acid

C27H29N3O5 — CID 134131902

IUPAC5-[[(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]pentanoic acid
SMILESO=C(O)CCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C27H29N3O5/c31-26(32)8-1-2-15-35-25-10-9-23-17-22(25)19-34-14-4-3-13-33-18-20-6-5-7-21(16-20)24-11-12-28-27(29-23)30-24/h3-7,9-12,16-17H,1-2,8,13-15,18-19H2,(H,31,32)(H,28,29,30)/b4-3+
InChIKeyJCGOSYAKQMGFKV-ONEGZZNKSA-N
MW475.55 g/mol
LogP5.12
Rot. Bonds6

About 5-[[(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]pentanoic acid

5-[[(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]pentanoic acid (PubChem CID 134131902) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 5-[[(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]pentanoic acid.

Molecular Properties

Compound Name5-[[(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]pentanoic acid
PubChem CID134131902
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name5-[[(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]pentanoic acid
SMILESO=C(O)CCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C27H29N3O5/c31-26(32)8-1-2-15-35-25-10-9-23-17-22(25)19-34-14-4-3-13-33-18-20-6-5-7-21(16-20)24-11-12-28-27(29-23)30-24/h3-7,9-12,16-17H,1-2,8,13-15,18-19H2,(H,31,32)(H,28,29,30)/b4-3+
InChIKeyJCGOSYAKQMGFKV-ONEGZZNKSA-N
XLogP5.12
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[(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]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(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]pentanoic acid?
The IUPAC name of 5-[[(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]pentanoic acid (CID 134131902) is 5-[[(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]pentanoic acid.
What is the SMILES notation for 5-[[(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]pentanoic acid?
The canonical SMILES for 5-[[(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]pentanoic acid is O=C(O)CCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2.
What is the InChIKey of 5-[[(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]pentanoic acid?
The InChIKey is JCGOSYAKQMGFKV-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H29N3O5/c31-26(32)8-1-2-15-35-25-10-9-23-17-22(25)19-34-14-4-3-13-33-18-20-6-5-7-21(16-20)24-11-12-28-27(29-23)30-24/h3-7,9-12,16-17H,1-2,8,13-15,18-19H2,(H,31,32)(H,28,29,30)/b4-3+.
What are the key properties of 5-[[(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]pentanoic acid?
5-[[(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]pentanoic acid has a molecular weight of 475.55 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(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]pentanoic acid is sourced from PubChem (CID 134131902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).