N-hydroxy-6-[(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]-6-oxohexanamide

C28H31N5O4 — CID 118734648

IUPACN-hydroxy-6-[(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]-6-oxohexanamide
SMILESO=C(CCCCC(=O)N1C/C=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIInChI=1S/C28H31N5O4/c34-26(32-36)11-1-2-12-27(35)33-15-3-4-16-37-20-22-8-5-9-23(17-22)25-13-14-29-28(31-25)30-24-10-6-7-21(18-24)19-33/h3-10,13-14,17-18,36H,1-2,11-12,15-16,19-20H2,(H,32,34)(H,29,30,31)/b4-3-
InChIKeyDVTLFDHKOVVHMP-ARJAWSKDSA-N
MW501.59 g/mol
LogP4.37
Rot. Bonds5

About N-hydroxy-6-[(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]-6-oxohexanamide

N-hydroxy-6-[(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]-6-oxohexanamide (PubChem CID 118734648) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-hydroxy-6-[(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]-6-oxohexanamide.

Molecular Properties

Compound NameN-hydroxy-6-[(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]-6-oxohexanamide
PubChem CID118734648
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC NameN-hydroxy-6-[(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]-6-oxohexanamide
SMILESO=C(CCCCC(=O)N1C/C=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIInChI=1S/C28H31N5O4/c34-26(32-36)11-1-2-12-27(35)33-15-3-4-16-37-20-22-8-5-9-23(17-22)25-13-14-29-28(31-25)30-24-10-6-7-21(18-24)19-33/h3-10,13-14,17-18,36H,1-2,11-12,15-16,19-20H2,(H,32,34)(H,29,30,31)/b4-3-
InChIKeyDVTLFDHKOVVHMP-ARJAWSKDSA-N
XLogP4.37
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.37
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-6-[(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]-6-oxohexanamide?
The IUPAC name of N-hydroxy-6-[(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]-6-oxohexanamide (CID 118734648) is N-hydroxy-6-[(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]-6-oxohexanamide.
What is the SMILES notation for N-hydroxy-6-[(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]-6-oxohexanamide?
The canonical SMILES for N-hydroxy-6-[(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]-6-oxohexanamide is O=C(CCCCC(=O)N1C/C=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO.
What is the InChIKey of N-hydroxy-6-[(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]-6-oxohexanamide?
The InChIKey is DVTLFDHKOVVHMP-ARJAWSKDSA-N. The full InChI is InChI=1S/C28H31N5O4/c34-26(32-36)11-1-2-12-27(35)33-15-3-4-16-37-20-22-8-5-9-23(17-22)25-13-14-29-28(31-25)30-24-10-6-7-21(18-24)19-33/h3-10,13-14,17-18,36H,1-2,11-12,15-16,19-20H2,(H,32,34)(H,29,30,31)/b4-3-.
What are the key properties of N-hydroxy-6-[(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]-6-oxohexanamide?
N-hydroxy-6-[(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]-6-oxohexanamide has a molecular weight of 501.59 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-6-[(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]-6-oxohexanamide is sourced from PubChem (CID 118734648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).