N-hydroxy-8-[(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]-8-oxooctanamide

C30H35N5O4 — CID 118734649

IUPACN-hydroxy-8-[(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]-8-oxooctanamide
SMILESO=C(CCCCCCC(=O)N1C/C=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIInChI=1S/C30H35N5O4/c36-28(34-38)13-3-1-2-4-14-29(37)35-17-5-6-18-39-22-24-10-7-11-25(19-24)27-15-16-31-30(33-27)32-26-12-8-9-23(20-26)21-35/h5-12,15-16,19-20,38H,1-4,13-14,17-18,21-22H2,(H,34,36)(H,31,32,33)/b6-5-
InChIKeyIBBQKUCOAKLFSA-WAYWQWQTSA-N
MW529.64 g/mol
LogP5.15
Rot. Bonds7

About N-hydroxy-8-[(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]-8-oxooctanamide

N-hydroxy-8-[(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]-8-oxooctanamide (PubChem CID 118734649) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-hydroxy-8-[(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]-8-oxooctanamide.

Molecular Properties

Compound NameN-hydroxy-8-[(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]-8-oxooctanamide
PubChem CID118734649
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC NameN-hydroxy-8-[(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]-8-oxooctanamide
SMILESO=C(CCCCCCC(=O)N1C/C=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO
InChIInChI=1S/C30H35N5O4/c36-28(34-38)13-3-1-2-4-14-29(37)35-17-5-6-18-39-22-24-10-7-11-25(19-24)27-15-16-31-30(33-27)32-26-12-8-9-23(20-26)21-35/h5-12,15-16,19-20,38H,1-4,13-14,17-18,21-22H2,(H,34,36)(H,31,32,33)/b6-5-
InChIKeyIBBQKUCOAKLFSA-WAYWQWQTSA-N
XLogP5.15
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.15
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-8-[(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]-8-oxooctanamide?
The IUPAC name of N-hydroxy-8-[(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]-8-oxooctanamide (CID 118734649) is N-hydroxy-8-[(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]-8-oxooctanamide.
What is the SMILES notation for N-hydroxy-8-[(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]-8-oxooctanamide?
The canonical SMILES for N-hydroxy-8-[(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]-8-oxooctanamide is O=C(CCCCCCC(=O)N1C/C=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO.
What is the InChIKey of N-hydroxy-8-[(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]-8-oxooctanamide?
The InChIKey is IBBQKUCOAKLFSA-WAYWQWQTSA-N. The full InChI is InChI=1S/C30H35N5O4/c36-28(34-38)13-3-1-2-4-14-29(37)35-17-5-6-18-39-22-24-10-7-11-25(19-24)27-15-16-31-30(33-27)32-26-12-8-9-23(20-26)21-35/h5-12,15-16,19-20,38H,1-4,13-14,17-18,21-22H2,(H,34,36)(H,31,32,33)/b6-5-.
What are the key properties of N-hydroxy-8-[(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]-8-oxooctanamide?
N-hydroxy-8-[(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]-8-oxooctanamide has a molecular weight of 529.64 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-8-[(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]-8-oxooctanamide is sourced from PubChem (CID 118734649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).