(E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid

C27H33N3O5 — CID 134388690

IUPAC(E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(OCCCCC(=O)NO)c(C3N4CCCN3CCC4)c2)cc1
InChIInChI=1S/C27H33N3O5/c31-25(28-34)5-1-2-18-35-24-12-11-22(21-9-6-20(7-10-21)8-13-26(32)33)19-23(24)27-29-14-3-15-30(27)17-4-16-29/h6-13,19,27,34H,1-5,14-18H2,(H,28,31)(H,32,33)/b13-8+
InChIKeyJBSSMCQTEOITCV-MDWZMJQESA-N
MW479.58 g/mol
LogP3.92
Rot. Bonds10

About (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid (PubChem CID 134388690) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid
PubChem CID134388690
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name(E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(OCCCCC(=O)NO)c(C3N4CCCN3CCC4)c2)cc1
InChIInChI=1S/C27H33N3O5/c31-25(28-34)5-1-2-18-35-24-12-11-22(21-9-6-20(7-10-21)8-13-26(32)33)19-23(24)27-29-14-3-15-30(27)17-4-16-29/h6-13,19,27,34H,1-5,14-18H2,(H,28,31)(H,32,33)/b13-8+
InChIKeyJBSSMCQTEOITCV-MDWZMJQESA-N
XLogP3.92
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid
CID 134388688
3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
CID 76983109
5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid
CID 134394757
3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid
CID 155758933
(E)-3-[4-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]phenyl]prop-2-enoic acid
CID 134394619
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoic acid
CID 23150322
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76983165

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid (CID 134388690) is (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccc(OCCCCC(=O)NO)c(C3N4CCCN3CCC4)c2)cc1.
What is the InChIKey of (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is JBSSMCQTEOITCV-MDWZMJQESA-N. The full InChI is InChI=1S/C27H33N3O5/c31-25(28-34)5-1-2-18-35-24-12-11-22(21-9-6-20(7-10-21)8-13-26(32)33)19-23(24)27-29-14-3-15-30(27)17-4-16-29/h6-13,19,27,34H,1-5,14-18H2,(H,28,31)(H,32,33)/b13-8+.
What are the key properties of (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 479.58 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 134388690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).