N-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide

C24H28FN3O4 — CID 56597883

IUPACN-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESCC(C)[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H28FN3O4/c1-15(2)21(14-29)28-22(30)16(3)26-24(32)20(13-17-9-11-19(25)12-10-17)27-23(31)18-7-5-4-6-8-18/h4-12,14-16,20-21H,13H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t16-,20+,21+/m0/s1
InChIKeyRFXGIIQFHZMLHM-ZLGUVYLKSA-N
MW441.50 g/mol
LogP2.01
Rot. Bonds10

About N-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide

N-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 56597883) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is N-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID56597883
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC NameN-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESCC(C)[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H28FN3O4/c1-15(2)21(14-29)28-22(30)16(3)26-24(32)20(13-17-9-11-19(25)12-10-17)27-23(31)18-7-5-4-6-8-18/h4-12,14-16,20-21H,13H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t16-,20+,21+/m0/s1
InChIKeyRFXGIIQFHZMLHM-ZLGUVYLKSA-N
XLogP2.01
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 56598017
(2R)-2-[[(2R)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]propanoate
CID 2282482
(2S)-2-[[(2R)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]propanoate
CID 2282480
N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56597575
N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 56597576
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 156695006
N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 88568383
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]propanoate
CID 2282453
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 177498272
[(2S)-2-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate
CID 156695003
2-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 71135839

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide (CID 56597883) is N-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide is CC(C)[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is RFXGIIQFHZMLHM-ZLGUVYLKSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-15(2)21(14-29)28-22(30)16(3)26-24(32)20(13-17-9-11-19(25)12-10-17)27-23(31)18-7-5-4-6-8-18/h4-12,14-16,20-21H,13H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t16-,20+,21+/m0/s1.
What are the key properties of N-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
N-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 441.50 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 56597883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).