2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide

C19H27FN4O6 — CID 25259133

IUPAC2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)N[C@@H](C)C(=O)NCCCCO
InChIInChI=1S/C19H27FN4O6/c1-11(2)16(19(28)22-12(3)17(26)21-8-4-5-9-25)23-18(27)14-10-13(24(29)30)6-7-15(14)20/h6-7,10-12,16,25H,4-5,8-9H2,1-3H3,(H,21,26)(H,22,28)(H,23,27)/t12-,16-/m0/s1
InChIKeyCHDYYEPMGHFSDI-LRDDRELGSA-N
MW426.45 g/mol
LogP0.88
Rot. Bonds11

About 2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide

2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide (PubChem CID 25259133) has the molecular formula C19H27FN4O6 and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide
PubChem CID25259133
Molecular FormulaC19H27FN4O6
Molecular Weight426.45 g/mol
Exact Mass426.19
IUPAC Name2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)N[C@@H](C)C(=O)NCCCCO
InChIInChI=1S/C19H27FN4O6/c1-11(2)16(19(28)22-12(3)17(26)21-8-4-5-9-25)23-18(27)14-10-13(24(29)30)6-7-15(14)20/h6-7,10-12,16,25H,4-5,8-9H2,1-3H3,(H,21,26)(H,22,28)(H,23,27)/t12-,16-/m0/s1
InChIKeyCHDYYEPMGHFSDI-LRDDRELGSA-N
XLogP0.88
TPSA150.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide
CID 61041847
2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide
CID 113376183
5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid
CID 82845763
2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 106156047
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide
CID 64540596

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide (CID 25259133) is 2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide is CC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)N[C@@H](C)C(=O)NCCCCO.
What is the InChIKey of 2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide?
The InChIKey is CHDYYEPMGHFSDI-LRDDRELGSA-N. The full InChI is InChI=1S/C19H27FN4O6/c1-11(2)16(19(28)22-12(3)17(26)21-8-4-5-9-25)23-18(27)14-10-13(24(29)30)6-7-15(14)20/h6-7,10-12,16,25H,4-5,8-9H2,1-3H3,(H,21,26)(H,22,28)(H,23,27)/t12-,16-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide?
2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide has a molecular weight of 426.45 g/mol, XLogP of 0.88, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-1-[[(2S)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 25259133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).