N-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide

C23H27N5O4 — CID 142781005

IUPACN-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide
SMILESC[C@](N)(NC(=O)c1ccc(/C=C/C=C/c2ccc(C(=O)NCCN)cc2)cc1)C(=O)NO
InChIInChI=1S/C23H27N5O4/c1-23(25,22(31)28-32)27-21(30)19-12-8-17(9-13-19)5-3-2-4-16-6-10-18(11-7-16)20(29)26-15-14-24/h2-13,32H,14-15,24-25H2,1H3,(H,26,29)(H,27,30)(H,28,31)/b4-2+,5-3+/t23-/m0/s1
InChIKeyFVGUXRDHIHUDMK-NRFWMTDWSA-N
MW437.50 g/mol
LogP1.01
Rot. Bonds9

About N-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide

N-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide (PubChem CID 142781005) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide
PubChem CID142781005
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC NameN-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide
SMILESC[C@](N)(NC(=O)c1ccc(/C=C/C=C/c2ccc(C(=O)NCCN)cc2)cc1)C(=O)NO
InChIInChI=1S/C23H27N5O4/c1-23(25,22(31)28-32)27-21(30)19-12-8-17(9-13-19)5-3-2-4-16-6-10-18(11-7-16)20(29)26-15-14-24/h2-13,32H,14-15,24-25H2,1H3,(H,26,29)(H,27,30)(H,28,31)/b4-2+,5-3+/t23-/m0/s1
InChIKeyFVGUXRDHIHUDMK-NRFWMTDWSA-N
XLogP1.01
TPSA159.57 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 51.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide?
The IUPAC name of N-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide (CID 142781005) is N-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide is C[C@](N)(NC(=O)c1ccc(/C=C/C=C/c2ccc(C(=O)NCCN)cc2)cc1)C(=O)NO.
What is the InChIKey of N-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide?
The InChIKey is FVGUXRDHIHUDMK-NRFWMTDWSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-23(25,22(31)28-32)27-21(30)19-12-8-17(9-13-19)5-3-2-4-16-6-10-18(11-7-16)20(29)26-15-14-24/h2-13,32H,14-15,24-25H2,1H3,(H,26,29)(H,27,30)(H,28,31)/b4-2+,5-3+/t23-/m0/s1.
What are the key properties of N-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide?
N-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide has a molecular weight of 437.50 g/mol, XLogP of 1.01, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[(1E,3E)-4-[4-[[(2S)-2-amino-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]phenyl]buta-1,3-dienyl]benzamide is sourced from PubChem (CID 142781005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).