N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide

C27H30FN5O4 — CID 155008871

IUPACN-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide
SMILESN/C(=C\N(N)C(CC(=O)NO)Cc1cccc(-c2cccc(CO)c2)c1)CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H30FN5O4/c28-23-9-7-20(8-10-23)27(36)31-15-24(29)16-33(30)25(14-26(35)32-37)13-18-3-1-5-21(11-18)22-6-2-4-19(12-22)17-34/h1-12,16,25,34,37H,13-15,17,29-30H2,(H,31,36)(H,32,35)/b24-16-
InChIKeyDEWVZNWUCQGZFD-JLPGSUDCSA-N
MW507.57 g/mol
LogP2.20
Rot. Bonds11

About N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide

N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide (PubChem CID 155008871) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide
PubChem CID155008871
Molecular FormulaC27H30FN5O4
Molecular Weight507.57 g/mol
Exact Mass507.23
IUPAC NameN-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide
SMILESN/C(=C\N(N)C(CC(=O)NO)Cc1cccc(-c2cccc(CO)c2)c1)CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H30FN5O4/c28-23-9-7-20(8-10-23)27(36)31-15-24(29)16-33(30)25(14-26(35)32-37)13-18-3-1-5-21(11-18)22-6-2-4-19(12-22)17-34/h1-12,16,25,34,37H,13-15,17,29-30H2,(H,31,36)(H,32,35)/b24-16-
InChIKeyDEWVZNWUCQGZFD-JLPGSUDCSA-N
XLogP2.20
TPSA153.94 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 52.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide?
The IUPAC name of N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide (CID 155008871) is N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide?
The canonical SMILES for N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide is N/C(=C\N(N)C(CC(=O)NO)Cc1cccc(-c2cccc(CO)c2)c1)CNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide?
The InChIKey is DEWVZNWUCQGZFD-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H30FN5O4/c28-23-9-7-20(8-10-23)27(36)31-15-24(29)16-33(30)25(14-26(35)32-37)13-18-3-1-5-21(11-18)22-6-2-4-19(12-22)17-34/h1-12,16,25,34,37H,13-15,17,29-30H2,(H,31,36)(H,32,35)/b24-16-.
What are the key properties of N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide?
N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide has a molecular weight of 507.57 g/mol, XLogP of 2.20, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-[3-[3-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]amino]prop-2-enyl]-4-fluorobenzamide is sourced from PubChem (CID 155008871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).