(2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide

C27H29FN4O4 — CID 89141225

IUPAC(2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide
SMILESC=C(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(-c2ccc(NC(=O)CNCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C27H29FN4O4/c1-17(30-26(18(2)33)27(35)32-36)20-5-7-21(8-6-20)22-9-13-24(14-10-22)31-25(34)16-29-15-19-3-11-23(28)12-4-19/h3-14,18,26,29-30,33,36H,1,15-16H2,2H3,(H,31,34)(H,32,35)/t18-,26+/m1/s1
InChIKeyYSSXRSCDPRBCTM-DWXRJYCRSA-N
MW492.55 g/mol
LogP3.04
Rot. Bonds11

About (2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide

(2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide (PubChem CID 89141225) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is (2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide
PubChem CID89141225
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name(2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide
SMILESC=C(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(-c2ccc(NC(=O)CNCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C27H29FN4O4/c1-17(30-26(18(2)33)27(35)32-36)20-5-7-21(8-6-20)22-9-13-24(14-10-22)31-25(34)16-29-15-19-3-11-23(28)12-4-19/h3-14,18,26,29-30,33,36H,1,15-16H2,2H3,(H,31,34)(H,32,35)/t18-,26+/m1/s1
InChIKeyYSSXRSCDPRBCTM-DWXRJYCRSA-N
XLogP3.04
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 53.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide
CID 89141199
(2S,3R)-N,3-dihydroxy-2-[1-[4-[4-[[2-[(3-methoxyphenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]butanamide
CID 89141208
4-[2-[4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 157438766
4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59696996
4-[2-[4-[[2-[(4-tert-butylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 159620138
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58343014
4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697269
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide
CID 87199781
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide
CID 87199606
2-[(4-fluorophenyl)methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 108997765
N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]phenyl]benzamide
CID 88587202
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide?
The IUPAC name of (2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide (CID 89141225) is (2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide?
The canonical SMILES for (2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide is C=C(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(-c2ccc(NC(=O)CNCc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of (2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide?
The InChIKey is YSSXRSCDPRBCTM-DWXRJYCRSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-17(30-26(18(2)33)27(35)32-36)20-5-7-21(8-6-20)22-9-13-24(14-10-22)31-25(34)16-29-15-19-3-11-23(28)12-4-19/h3-14,18,26,29-30,33,36H,1,15-16H2,2H3,(H,31,34)(H,32,35)/t18-,26+/m1/s1.
What are the key properties of (2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide?
(2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide has a molecular weight of 492.55 g/mol, XLogP of 3.04, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[1-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide is sourced from PubChem (CID 89141225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).