N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide

C26H29F2N5O3 — CID 154647411

IUPACN-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide
SMILESCC(C)(NC(=O)c1ccc(F)c(F)c1)/C(N)=C/N(N)C(CC(=O)NO)Cc1ccc2ccccc2c1
InChIInChI=1S/C26H29F2N5O3/c1-26(2,31-25(35)19-9-10-21(27)22(28)13-19)23(29)15-33(30)20(14-24(34)32-36)12-16-7-8-17-5-3-4-6-18(17)11-16/h3-11,13,15,20,36H,12,14,29-30H2,1-2H3,(H,31,35)(H,32,34)/b23-15-
InChIKeyPGGXCCXLQMENMC-HAHDFKILSA-N
MW497.55 g/mol
LogP3.11
Rot. Bonds9

About N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide

N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide (PubChem CID 154647411) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide
PubChem CID154647411
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC NameN-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide
SMILESCC(C)(NC(=O)c1ccc(F)c(F)c1)/C(N)=C/N(N)C(CC(=O)NO)Cc1ccc2ccccc2c1
InChIInChI=1S/C26H29F2N5O3/c1-26(2,31-25(35)19-9-10-21(27)22(28)13-19)23(29)15-33(30)20(14-24(34)32-36)12-16-7-8-17-5-3-4-6-18(17)11-16/h3-11,13,15,20,36H,12,14,29-30H2,1-2H3,(H,31,35)(H,32,34)/b23-15-
InChIKeyPGGXCCXLQMENMC-HAHDFKILSA-N
XLogP3.11
TPSA133.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide (CID 154647411) is N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide is CC(C)(NC(=O)c1ccc(F)c(F)c1)/C(N)=C/N(N)C(CC(=O)NO)Cc1ccc2ccccc2c1.
What is the InChIKey of N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide?
The InChIKey is PGGXCCXLQMENMC-HAHDFKILSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-26(2,31-25(35)19-9-10-21(27)22(28)13-19)23(29)15-33(30)20(14-24(34)32-36)12-16-7-8-17-5-3-4-6-18(17)11-16/h3-11,13,15,20,36H,12,14,29-30H2,1-2H3,(H,31,35)(H,32,34)/b23-15-.
What are the key properties of N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide?
N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide has a molecular weight of 497.55 g/mol, XLogP of 3.11, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 154647411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).