N-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide

C31H37N5O4 — CID 118734650

IUPACN-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide
SMILESO=C(CCCCCCCC(=O)N1C/C=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIInChI=1S/C31H37N5O4/c37-29(35-39)14-4-2-1-3-5-15-30(38)36-18-6-7-19-40-23-25-11-8-12-26(20-25)28-16-17-32-31(34-28)33-27-13-9-10-24(21-27)22-36/h6-13,16-17,20-21,39H,1-5,14-15,18-19,22-23H2,(H,35,37)(H,32,33,34)/b7-6-
InChIKeyZGLMOHGZOVHVIU-SREVYHEPSA-N
MW543.67 g/mol
LogP5.54
Rot. Bonds8

About N-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide

N-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide (PubChem CID 118734650) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide.

Molecular Properties

Compound NameN-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide
PubChem CID118734650
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC NameN-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide
SMILESO=C(CCCCCCCC(=O)N1C/C=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIInChI=1S/C31H37N5O4/c37-29(35-39)14-4-2-1-3-5-15-30(38)36-18-6-7-19-40-23-25-11-8-12-26(20-25)28-16-17-32-31(34-28)33-27-13-9-10-24(21-27)22-36/h6-13,16-17,20-21,39H,1-5,14-15,18-19,22-23H2,(H,35,37)(H,32,33,34)/b7-6-
InChIKeyZGLMOHGZOVHVIU-SREVYHEPSA-N
XLogP5.54
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide?
The IUPAC name of N-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide (CID 118734650) is N-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide.
What is the SMILES notation for N-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide?
The canonical SMILES for N-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide is O=C(CCCCCCCC(=O)N1C/C=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO.
What is the InChIKey of N-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide?
The InChIKey is ZGLMOHGZOVHVIU-SREVYHEPSA-N. The full InChI is InChI=1S/C31H37N5O4/c37-29(35-39)14-4-2-1-3-5-15-30(38)36-18-6-7-19-40-23-25-11-8-12-26(20-25)28-16-17-32-31(34-28)33-27-13-9-10-24(21-27)22-36/h6-13,16-17,20-21,39H,1-5,14-15,18-19,22-23H2,(H,35,37)(H,32,33,34)/b7-6-.
What are the key properties of N-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide?
N-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide has a molecular weight of 543.67 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-9-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]-9-oxononanamide is sourced from PubChem (CID 118734650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).