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

C26H32F2N6O3 — CID 154647433

IUPACN-[(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
SMILESCC(C)CN(C/C(N)=C/N(N)C(CC(=O)NO)Cc1c[nH]c2ccccc12)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C26H32F2N6O3/c1-16(2)13-33(26(36)17-7-8-22(27)23(28)10-17)14-19(29)15-34(30)20(11-25(35)32-37)9-18-12-31-24-6-4-3-5-21(18)24/h3-8,10,12,15-16,20,31,37H,9,11,13-14,29-30H2,1-2H3,(H,32,35)/b19-15-
InChIKeyOFTFBMWKXFOQTI-CYVLTUHYSA-N
MW514.58 g/mol
LogP3.03
Rot. Bonds11

About 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

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 (PubChem CID 154647433) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID154647433
Molecular FormulaC26H32F2N6O3
Molecular Weight514.58 g/mol
Exact Mass514.25
IUPAC NameN-[(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
SMILESCC(C)CN(C/C(N)=C/N(N)C(CC(=O)NO)Cc1c[nH]c2ccccc12)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C26H32F2N6O3/c1-16(2)13-33(26(36)17-7-8-22(27)23(28)10-17)14-19(29)15-34(30)20(11-25(35)32-37)9-18-12-31-24-6-4-3-5-21(18)24/h3-8,10,12,15-16,20,31,37H,9,11,13-14,29-30H2,1-2H3,(H,32,35)/b19-15-
InChIKeyOFTFBMWKXFOQTI-CYVLTUHYSA-N
XLogP3.03
TPSA140.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.03
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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Related Compounds

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
(3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide
CID 170208233
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 4187388
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 87854880
4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4578352
3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4191978
propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate
CID 139679268
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 3487340
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 51142957
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CN(C/C(N)=C/N(N)C(CC(=O)NO)Cc1c[nH]c2ccccc12)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 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?
The InChIKey is OFTFBMWKXFOQTI-CYVLTUHYSA-N. The full InChI is InChI=1S/C26H32F2N6O3/c1-16(2)13-33(26(36)17-7-8-22(27)23(28)10-17)14-19(29)15-34(30)20(11-25(35)32-37)9-18-12-31-24-6-4-3-5-21(18)24/h3-8,10,12,15-16,20,31,37H,9,11,13-14,29-30H2,1-2H3,(H,32,35)/b19-15-.
What are the key properties of 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?
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 has a molecular weight of 514.58 g/mol, XLogP of 3.03, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154647433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).