3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

C25H27FN2O6 — CID 58665782

IUPAC3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@H](OC(=O)N1c2ccccc2CCc2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C25H27FN2O6/c1-15(2)23(24(32)27-18(13-22(30)31)21(29)14-26)34-25(33)28-19-9-5-3-7-16(19)11-12-17-8-4-6-10-20(17)28/h3-10,15,18,23H,11-14H2,1-2H3,(H,27,32)(H,30,31)/t18?,23-/m0/s1
InChIKeyWJZWOILNFNVOIR-IMMUGOHXSA-N
MW470.50 g/mol
LogP3.58
Rot. Bonds8

About 3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 58665782) has the molecular formula C25H27FN2O6 and a molecular weight of 470.50 g/mol. Its IUPAC name is 3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID58665782
Molecular FormulaC25H27FN2O6
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@H](OC(=O)N1c2ccccc2CCc2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C25H27FN2O6/c1-15(2)23(24(32)27-18(13-22(30)31)21(29)14-26)34-25(33)28-19-9-5-3-7-16(19)11-12-17-8-4-6-10-20(17)28/h3-10,15,18,23H,11-14H2,1-2H3,(H,27,32)(H,30,31)/t18?,23-/m0/s1
InChIKeyWJZWOILNFNVOIR-IMMUGOHXSA-N
XLogP3.58
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid 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

5-Fluoro-3-((S)-3-methyl-2-phenylcarbamoyloxy-butyrylamino)-4-oxo-pentanoic acid
CID 11257152
5-Fluoro-4-oxo-3-((S)-2-phenylcarbamoyloxy-propionylamino)-pentanoic acid
CID 44389871
3-((S)-2-Cyclohexyl-2-phenylcarbamoyloxy-acetylamino)-5-fluoro-4-oxo-pentanoic acid
CID 44389792
5-Fluoro-3-[(S)-2-(3-fluoro-phenylcarbamoyloxy)-3-methyl-butyrylamino]-4-oxo-pentanoic acid
CID 44389828
5-Fluoro-3-[(S)-2-(4-fluoro-phenylcarbamoyloxy)-3-methyl-butyrylamino]-4-oxo-pentanoic acid
CID 44389837
3-[(S)-2-(3,4-Difluoro-phenylcarbamoyloxy)-3-methyl-butyrylamino]-5-fluoro-4-oxo-pentanoic acid
CID 44389850
3-[2-[2-(5,6-Dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid
CID 71739594
(3S)-5-fluoro-3-[[(2S)-3-methyl-2-(phenylcarbamoyloxy)butanoyl]amino]-4-oxopentanoic acid
CID 9864060
5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid
CID 10115226
3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 10139965
3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 10226854
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate
CID 11153788

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 58665782) is 3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is CC(C)[C@H](OC(=O)N1c2ccccc2CCc2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is WJZWOILNFNVOIR-IMMUGOHXSA-N. The full InChI is InChI=1S/C25H27FN2O6/c1-15(2)23(24(32)27-18(13-22(30)31)21(29)14-26)34-25(33)28-19-9-5-3-7-16(19)11-12-17-8-4-6-10-20(17)28/h3-10,15,18,23H,11-14H2,1-2H3,(H,27,32)(H,30,31)/t18?,23-/m0/s1.
What are the key properties of 3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 470.50 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 58665782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).