3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

C26H27FN2O5 — CID 10226854

IUPAC3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@H](CC(=O)N1c2ccccc2C=Cc2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C26H27FN2O5/c1-16(2)19(26(34)28-20(14-25(32)33)23(30)15-27)13-24(31)29-21-9-5-3-7-17(21)11-12-18-8-4-6-10-22(18)29/h3-12,16,19-20H,13-15H2,1-2H3,(H,28,34)(H,32,33)/t19-,20?/m0/s1
InChIKeyVNIKQHBPSHFQEG-XJDOXCRVSA-N
MW466.51 g/mol
LogP4.00
Rot. Bonds9

About 3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 10226854) has the molecular formula C26H27FN2O5 and a molecular weight of 466.51 g/mol. Its IUPAC name is 3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID10226854
Molecular FormulaC26H27FN2O5
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@H](CC(=O)N1c2ccccc2C=Cc2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C26H27FN2O5/c1-16(2)19(26(34)28-20(14-25(32)33)23(30)15-27)13-24(31)29-21-9-5-3-7-17(21)11-12-18-8-4-6-10-22(18)29/h3-12,16,19-20H,13-15H2,1-2H3,(H,28,34)(H,32,33)/t19-,20?/m0/s1
InChIKeyVNIKQHBPSHFQEG-XJDOXCRVSA-N
XLogP4.00
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid
CID 10298882
3-[[(2S)-4-(10-cyclopropylphenazin-5-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 10117528
3-[[(2S)-4-carbazol-9-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid;praseodymium
CID 59067088
N-(1-fluoro-2,5-dioxopentan-3-yl)-4-oxo-4-(10H-phenazin-5-yl)-2-propan-2-ylbutanamide
CID 88935471
3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 10301071
3-[[(2R)-4-(3,6-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 135556521
5-fluoro-4-oxo-3-[[(2R)-4-oxo-2-propan-2-yl-4-pyrido[4,3-b]indol-5-ylbutanoyl]amino]pentanoic acid
CID 21241234
3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 10116368
5-fluoro-3-[2-(10-methylphenazine-5-carbonyl)oxypropanoylamino]-4-oxopentanoic acid
CID 23535529
3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 58665782
propan-2-yl 3-[[(2R)-4-carbazol-9-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoate
CID 22871010
(2R)-4-carbazol-9-yl-N-[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]-4-oxo-2-propan-2-ylbutanamide
CID 22771099

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 10226854) is 3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is CC(C)[C@H](CC(=O)N1c2ccccc2C=Cc2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is VNIKQHBPSHFQEG-XJDOXCRVSA-N. The full InChI is InChI=1S/C26H27FN2O5/c1-16(2)19(26(34)28-20(14-25(32)33)23(30)15-27)13-24(31)29-21-9-5-3-7-17(21)11-12-18-8-4-6-10-22(18)29/h3-12,16,19-20H,13-15H2,1-2H3,(H,28,34)(H,32,33)/t19-,20?/m0/s1.
What are the key properties of 3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 466.51 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 10226854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).