N-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide

C25H31F2N5O3 — CID 155008837

IUPACN-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide
SMILESCN(C/C(N)=C/N(N)[C@@H](CC(=O)NO)Cc1ccc2c(c1)CCCC2)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C25H31F2N5O3/c1-31(25(34)19-8-9-22(26)23(27)12-19)14-20(28)15-32(29)21(13-24(33)30-35)11-16-6-7-17-4-2-3-5-18(17)10-16/h6-10,12,15,21,35H,2-5,11,13-14,28-29H2,1H3,(H,30,33)/b20-15-/t21-/m1/s1
InChIKeyIDYLQGDBMRZFCW-WOHXKIKESA-N
MW487.55 g/mol
LogP2.40
Rot. Bonds9

About N-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide

N-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide (PubChem CID 155008837) has the molecular formula C25H31F2N5O3 and a molecular weight of 487.55 g/mol. Its IUPAC name is N-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide
PubChem CID155008837
Molecular FormulaC25H31F2N5O3
Molecular Weight487.55 g/mol
Exact Mass487.24
IUPAC NameN-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide
SMILESCN(C/C(N)=C/N(N)[C@@H](CC(=O)NO)Cc1ccc2c(c1)CCCC2)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C25H31F2N5O3/c1-31(25(34)19-8-9-22(26)23(27)12-19)14-20(28)15-32(29)21(13-24(33)30-35)11-16-6-7-17-4-2-3-5-18(17)10-16/h6-10,12,15,21,35H,2-5,11,13-14,28-29H2,1H3,(H,30,33)/b20-15-/t21-/m1/s1
InChIKeyIDYLQGDBMRZFCW-WOHXKIKESA-N
XLogP2.40
TPSA124.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 52.40
H-Bond Donors ≤ 54
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'}

Analyze N-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide with MolForge

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Related Compounds

3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]-N-methylbenzamide
CID 154997083
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
N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-(1H-indol-3-yl)-4-oxobutan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-(2-methylpropyl)benzamide
CID 154647433
N-(2-hydroxypropyl)-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 62334420
3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide
CID 163416737
N-(2-hydroxyethyl)-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60740767
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 9318892
4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide
CID 154997318
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 9011392
N-[4-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]butyl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 86971881
N-(3,4-difluorophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 43024786
methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate
CID 103706657

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide?
The IUPAC name of N-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide (CID 155008837) is N-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide.
What is the SMILES notation for N-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide?
The canonical SMILES for N-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide is CN(C/C(N)=C/N(N)[C@@H](CC(=O)NO)Cc1ccc2c(c1)CCCC2)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide?
The InChIKey is IDYLQGDBMRZFCW-WOHXKIKESA-N. The full InChI is InChI=1S/C25H31F2N5O3/c1-31(25(34)19-8-9-22(26)23(27)12-19)14-20(28)15-32(29)21(13-24(33)30-35)11-16-6-7-17-4-2-3-5-18(17)10-16/h6-10,12,15,21,35H,2-5,11,13-14,28-29H2,1H3,(H,30,33)/b20-15-/t21-/m1/s1.
What are the key properties of N-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide?
N-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide has a molecular weight of 487.55 g/mol, XLogP of 2.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-amino-3-[amino-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]amino]prop-2-enyl]-3,4-difluoro-N-methylbenzamide is sourced from PubChem (CID 155008837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).